Mercurial > repos > bgruening > ctb_im_screen
annotate test-data/constrained_conf_gen_output1.sdf @ 0:e36d545bb5ab draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
| author | bgruening |
|---|---|
| date | Tue, 21 Jul 2020 09:17:05 +0000 |
| parents | |
| children |
| rev | line source |
|---|---|
|
0
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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1 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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2 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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changeset
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4 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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changeset
|
5 9.1252 0.5350 1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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changeset
|
6 8.1887 -0.3817 0.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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changeset
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7 6.8030 -0.1676 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8 6.2021 0.9979 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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9 4.8167 1.1629 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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changeset
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10 4.0017 0.1666 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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11 2.5365 0.3642 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12 2.0623 1.5348 0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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13 1.6533 -0.7523 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
14 0.2537 -0.6268 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
15 -0.1922 -0.0627 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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16 -1.5070 0.3799 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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17 -2.4163 0.0957 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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18 -3.6858 0.6629 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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19 -2.0268 -0.7174 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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20 -0.6792 -1.0451 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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21 4.6065 -0.9937 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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22 3.8341 -1.9757 -0.6142 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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23 5.9978 -1.1539 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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24 1 2 1 0 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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25 2 3 1 0 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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26 3 4 2 0 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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27 4 5 1 0 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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28 5 6 2 0 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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29 6 7 1 0 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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30 7 8 2 0 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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31 7 9 1 0 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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32 9 10 1 0 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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33 10 11 2 0 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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34 11 12 1 0 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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35 12 13 2 0 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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36 13 14 1 0 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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37 13 15 1 0 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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38 15 16 2 0 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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39 6 17 1 0 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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40 17 18 1 0 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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41 17 19 2 0 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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42 19 3 1 0 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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43 16 10 1 0 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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44 M END |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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45 > <reactant_uuid> (1) |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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46 df65c0e8-c7dd-492f-b1ee-c58c7e484dda |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
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48 > <source_uuid> (1) |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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49 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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50 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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51 > <EmbedRMS> (1) |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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52 0.09745244728532461 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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53 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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54 > <SourceMolNum> (1) |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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55 1 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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56 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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57 > <ConformerNum> (1) |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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58 1 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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59 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
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60 $$$$ |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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61 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
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62 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
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63 |
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e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
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64 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
65 9.1252 0.5350 1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
66 8.1887 -0.3817 0.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
67 6.8030 -0.1676 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
68 6.2021 0.9979 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
69 4.8167 1.1629 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
70 4.0017 0.1666 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
71 2.5365 0.3642 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
72 2.0623 1.5348 0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
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73 1.6533 -0.7523 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
74 0.2537 -0.6268 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
75 -0.1922 -0.0627 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
76 -1.5070 0.3799 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
77 -2.4163 0.0957 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
78 -3.6858 0.6629 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
79 -2.0268 -0.7174 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
80 -0.6792 -1.0451 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
81 4.6065 -0.9937 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
82 3.8341 -1.9757 -0.6142 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
83 5.9978 -1.1539 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
84 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
85 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
86 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
87 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
88 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
89 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
90 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
91 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
92 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
93 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
94 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
95 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
96 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
97 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
98 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
99 6 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
100 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
101 17 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
102 19 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
103 16 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
104 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
105 > <reactant_uuid> (2) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
106 df65c0e8-c7dd-492f-b1ee-c58c7e484dda |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
107 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
108 > <source_uuid> (2) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
109 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
110 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
111 > <EmbedRMS> (2) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
112 0.09745244728532461 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
113 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
114 > <SourceMolNum> (2) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
115 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
116 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
117 > <ConformerNum> (2) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
118 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
119 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
120 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
121 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
122 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
123 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
124 20 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
125 2.0651 1.5337 0.4742 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
126 2.5366 0.3626 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
127 1.6534 -0.7566 0.6463 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
128 0.2536 -0.6253 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
129 -0.1961 -0.0596 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
130 -1.5122 0.3810 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
131 -2.4175 0.0937 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
132 -3.6835 0.6687 0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
133 -2.0237 -0.7222 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
134 -0.6752 -1.0473 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
135 3.9996 0.1711 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
136 4.5462 -0.6509 1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
137 5.9300 -0.7857 1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
138 6.5935 -1.8075 2.9418 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
139 6.7850 -0.0940 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
140 6.2609 0.7259 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
141 4.8712 0.8613 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
142 4.3726 1.6710 -1.4228 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
143 3.3450 1.3351 -2.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
144 5.1250 2.7188 -1.9020 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
145 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
146 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
147 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
148 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
149 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
150 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
151 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
152 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
153 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
154 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
155 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
156 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
157 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
158 13 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
159 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
160 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
161 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
162 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
163 18 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
164 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
165 17 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
166 M CHG 2 18 1 20 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
167 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
168 > <reactant_uuid> (3) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
169 4a142b81-8e73-42e4-8a85-6e1a1f3d56ee |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
170 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
171 > <source_uuid> (3) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
172 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
173 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
174 > <EmbedRMS> (3) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
175 0.0997386465999807 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
176 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
177 > <SourceMolNum> (3) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
178 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
179 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
180 > <ConformerNum> (3) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
181 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
182 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
183 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
184 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
185 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
186 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
187 20 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
188 2.0651 1.5337 0.4742 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
189 2.5366 0.3626 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
190 1.6534 -0.7566 0.6463 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
191 0.2536 -0.6253 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
192 -0.1961 -0.0596 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
193 -1.5122 0.3810 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
194 -2.4175 0.0937 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
195 -3.6835 0.6687 0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
196 -2.0237 -0.7222 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
197 -0.6752 -1.0473 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
198 3.9996 0.1711 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
199 4.5462 -0.6509 1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
200 5.9300 -0.7857 1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
201 6.5935 -1.8075 2.9418 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
202 6.7850 -0.0940 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
203 6.2609 0.7259 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
204 4.8712 0.8613 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
205 4.3726 1.6710 -1.4228 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
206 3.3450 1.3351 -2.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
207 5.1250 2.7188 -1.9020 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
208 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
209 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
210 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
211 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
212 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
213 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
214 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
215 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
216 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
217 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
218 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
219 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
220 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
221 13 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
222 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
223 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
224 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
225 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
226 18 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
227 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
228 17 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
229 M CHG 2 18 1 20 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
230 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
231 > <reactant_uuid> (4) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
232 4a142b81-8e73-42e4-8a85-6e1a1f3d56ee |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
233 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
234 > <source_uuid> (4) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
235 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
236 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
237 > <EmbedRMS> (4) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
238 0.0997386465999807 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
239 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
240 > <SourceMolNum> (4) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
241 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
242 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
243 > <ConformerNum> (4) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
244 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
245 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
246 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
247 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
248 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
249 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
250 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
251 3.2826 -2.6007 -1.5669 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
252 3.8859 -1.8558 -0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
253 4.6398 -0.9245 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
254 6.0381 -1.0735 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
255 6.9629 -2.5275 -0.8550 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
256 6.7914 -0.1435 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
257 6.1684 0.9397 1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
258 4.7853 1.0973 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
259 4.0017 0.1658 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
260 2.5358 0.3651 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
261 2.0633 1.5361 0.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
262 1.6535 -0.7513 0.6536 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
263 0.2536 -0.6268 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
264 -0.1951 -0.0615 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
265 -1.5111 0.3799 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
266 -2.4173 0.0935 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
267 -3.6830 0.6692 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
268 -2.0246 -0.7224 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
269 -0.6766 -1.0477 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
270 1 2 3 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
271 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
272 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
273 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
274 4 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
275 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
276 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
277 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
278 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
279 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
280 10 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
281 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
282 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
283 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
284 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
285 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
286 16 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
287 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
288 9 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
289 19 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
290 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
291 > <reactant_uuid> (5) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
292 63559199-63e8-4c8e-9268-431287f744bb |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
293 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
294 > <source_uuid> (5) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
295 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
296 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
297 > <EmbedRMS> (5) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
298 0.0973775635329866 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
299 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
300 > <SourceMolNum> (5) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
301 3 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
302 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
303 > <ConformerNum> (5) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
304 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
305 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
306 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
307 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
308 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
309 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
310 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
311 3.2826 -2.6007 -1.5669 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
312 3.8859 -1.8558 -0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
313 4.6398 -0.9245 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
314 6.0381 -1.0735 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
315 6.9629 -2.5275 -0.8550 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
316 6.7914 -0.1435 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
317 6.1684 0.9397 1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
318 4.7853 1.0973 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
319 4.0017 0.1658 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
320 2.5358 0.3651 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
321 2.0633 1.5361 0.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
322 1.6535 -0.7513 0.6536 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
323 0.2536 -0.6268 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
324 -0.1951 -0.0615 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
325 -1.5111 0.3799 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
326 -2.4173 0.0935 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
327 -3.6830 0.6692 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
328 -2.0246 -0.7224 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
329 -0.6766 -1.0477 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
330 1 2 3 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
331 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
332 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
333 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
334 4 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
335 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
336 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
337 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
338 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
339 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
340 10 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
341 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
342 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
343 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
344 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
345 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
346 16 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
347 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
348 9 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
349 19 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
350 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
351 > <reactant_uuid> (6) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
352 63559199-63e8-4c8e-9268-431287f744bb |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
353 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
354 > <source_uuid> (6) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
355 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
356 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
357 > <EmbedRMS> (6) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
358 0.0973775635329866 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
359 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
360 > <SourceMolNum> (6) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
361 3 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
362 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
363 > <ConformerNum> (6) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
364 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
365 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
366 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
367 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
368 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
369 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
370 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
371 7.5678 1.2290 -2.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
372 6.9379 0.8726 -1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
373 6.1543 0.4293 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
374 6.7790 -0.1821 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
375 6.0203 -0.6033 1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
376 4.6313 -0.4286 1.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
377 3.6728 -0.9363 3.2365 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
378 3.9929 0.1683 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
379 2.5360 0.3635 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
380 2.0685 1.5353 0.4692 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
381 1.6539 -0.7568 0.6437 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
382 0.2541 -0.6253 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
383 -0.1938 -0.0611 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
384 -1.5086 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
385 -2.4162 0.0955 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
386 -3.6862 0.6617 0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
387 -2.0245 -0.7173 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
388 -0.6759 -1.0445 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
389 4.7657 0.6085 -0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
390 1 2 3 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
391 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
392 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
393 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
394 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
395 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
396 6 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
397 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
398 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
399 9 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
400 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
401 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
402 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
403 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
404 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
405 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
406 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
407 8 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
408 19 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
409 18 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
410 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
411 > <reactant_uuid> (7) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
412 237378f5-8975-4262-acc5-936e704a784e |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
413 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
414 > <source_uuid> (7) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
415 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
416 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
417 > <EmbedRMS> (7) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
418 0.10083359387862437 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
419 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
420 > <SourceMolNum> (7) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
421 4 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
422 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
423 > <ConformerNum> (7) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
424 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
425 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
426 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
427 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
428 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
429 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
430 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
431 7.5678 1.2290 -2.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
432 6.9379 0.8726 -1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
433 6.1543 0.4293 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
434 6.7790 -0.1821 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
435 6.0203 -0.6033 1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
436 4.6313 -0.4286 1.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
437 3.6728 -0.9363 3.2365 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
438 3.9929 0.1683 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
439 2.5360 0.3635 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
440 2.0685 1.5353 0.4692 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
441 1.6539 -0.7568 0.6437 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
442 0.2541 -0.6253 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
443 -0.1938 -0.0611 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
444 -1.5086 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
445 -2.4162 0.0955 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
446 -3.6862 0.6617 0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
447 -2.0245 -0.7173 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
448 -0.6759 -1.0445 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
449 4.7657 0.6085 -0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
450 1 2 3 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
451 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
452 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
453 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
454 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
455 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
456 6 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
457 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
458 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
459 9 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
460 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
461 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
462 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
463 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
464 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
465 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
466 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
467 8 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
468 19 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
469 18 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
470 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
471 > <reactant_uuid> (8) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
472 237378f5-8975-4262-acc5-936e704a784e |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
473 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
474 > <source_uuid> (8) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
475 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
476 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
477 > <EmbedRMS> (8) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
478 0.10083359387862437 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
479 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
480 > <SourceMolNum> (8) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
481 4 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
482 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
483 > <ConformerNum> (8) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
484 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
485 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
486 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
487 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
488 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
489 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
490 18 19 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
491 8.2211 -0.4012 0.6212 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
492 6.8041 -0.1888 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
493 5.9572 -1.2556 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
494 4.5721 -1.0804 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
495 4.0036 0.1684 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
496 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
497 2.0602 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
498 1.6537 -0.7537 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
499 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
500 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
501 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
502 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
503 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
504 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
505 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
506 4.8541 1.2414 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
507 6.2435 1.0704 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
508 7.3251 2.5869 1.3443 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
509 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
510 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
511 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
512 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
513 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
514 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
515 6 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
516 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
517 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
518 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
519 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
520 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
521 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
522 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
523 5 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
524 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
525 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
526 17 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
527 15 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
528 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
529 > <reactant_uuid> (9) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
530 e797baee-1ef0-4e16-a52b-c46cee9c3816 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
531 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
532 > <source_uuid> (9) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
533 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
534 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
535 > <EmbedRMS> (9) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
536 0.09908977877331335 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
537 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
538 > <SourceMolNum> (9) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
539 5 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
540 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
541 > <ConformerNum> (9) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
542 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
543 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
544 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
545 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
546 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
547 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
548 18 19 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
549 8.2211 -0.4012 0.6212 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
550 6.8041 -0.1888 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
551 5.9572 -1.2556 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
552 4.5721 -1.0804 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
553 4.0036 0.1684 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
554 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
555 2.0602 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
556 1.6537 -0.7537 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
557 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
558 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
559 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
560 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
561 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
562 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
563 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
564 4.8541 1.2414 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
565 6.2435 1.0704 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
566 7.3251 2.5869 1.3443 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
567 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
568 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
569 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
570 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
571 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
572 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
573 6 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
574 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
575 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
576 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
577 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
578 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
579 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
580 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
581 5 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
582 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
583 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
584 17 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
585 15 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
586 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
587 > <reactant_uuid> (10) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
588 e797baee-1ef0-4e16-a52b-c46cee9c3816 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
589 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
590 > <source_uuid> (10) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
591 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
592 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
593 > <EmbedRMS> (10) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
594 0.09908977877331335 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
595 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
596 > <SourceMolNum> (10) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
597 5 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
598 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
599 > <ConformerNum> (10) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
600 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
601 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
602 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
603 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
604 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
605 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
606 21 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
607 2.0656 1.5343 0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
608 2.5365 0.3630 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
609 1.6534 -0.7555 0.6494 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
610 0.2537 -0.6255 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
611 -0.1931 -0.0611 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
612 -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
613 -2.4164 0.0956 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
614 -3.6861 0.6622 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
615 -2.0257 -0.7175 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
616 -0.6776 -1.0450 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
617 3.9976 0.1689 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
618 4.5469 -0.6290 1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
619 5.9284 -0.7959 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
620 6.7858 -0.1628 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
621 8.1761 -0.3105 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
622 9.0061 0.3314 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
623 8.4384 1.1148 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
624 7.0879 1.2504 -1.1477 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
625 6.2496 0.6401 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
626 4.8603 0.8013 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
627 4.3672 1.5710 -1.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
628 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
629 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
630 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
631 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
632 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
633 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
634 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
635 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
636 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
637 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
638 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
639 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
640 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
641 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
642 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
643 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
644 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
645 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
646 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
647 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
648 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
649 20 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
650 19 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
651 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
652 > <reactant_uuid> (11) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
653 b22bca35-9de8-4b75-a678-3407df74df63 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
654 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
655 > <source_uuid> (11) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
656 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
657 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
658 > <EmbedRMS> (11) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
659 0.09853175587575172 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
660 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
661 > <SourceMolNum> (11) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
662 6 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
663 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
664 > <ConformerNum> (11) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
665 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
666 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
667 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
668 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
669 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
670 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
671 21 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
672 2.0656 1.5343 0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
673 2.5365 0.3630 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
674 1.6534 -0.7555 0.6494 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
675 0.2537 -0.6255 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
676 -0.1931 -0.0611 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
677 -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
678 -2.4164 0.0956 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
679 -3.6861 0.6622 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
680 -2.0257 -0.7175 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
681 -0.6776 -1.0450 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
682 3.9976 0.1689 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
683 4.5469 -0.6290 1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
684 5.9284 -0.7959 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
685 6.7858 -0.1628 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
686 8.1761 -0.3105 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
687 9.0061 0.3314 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
688 8.4384 1.1148 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
689 7.0879 1.2504 -1.1477 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
690 6.2496 0.6401 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
691 4.8603 0.8013 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
692 4.3672 1.5710 -1.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
693 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
694 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
695 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
696 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
697 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
698 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
699 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
700 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
701 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
702 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
703 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
704 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
705 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
706 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
707 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
708 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
709 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
710 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
711 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
712 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
713 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
714 20 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
715 19 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
716 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
717 > <reactant_uuid> (12) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
718 b22bca35-9de8-4b75-a678-3407df74df63 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
719 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
720 > <source_uuid> (12) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
721 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
722 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
723 > <EmbedRMS> (12) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
724 0.09853175587575172 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
725 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
726 > <SourceMolNum> (12) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
727 6 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
728 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
729 > <ConformerNum> (12) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
730 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
731 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
732 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
733 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
734 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
735 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
736 21 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
737 2.0602 1.5367 0.4788 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
738 2.5357 0.3673 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
739 1.6544 -0.7515 0.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
740 0.2541 -0.6265 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
741 -0.1953 -0.0609 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
742 -1.5114 0.3801 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
743 -2.4172 0.0934 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
744 -3.6830 0.6689 0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
745 -2.0239 -0.7223 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
746 -0.6757 -1.0475 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
747 4.0022 0.1623 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
748 4.5821 -0.9321 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
749 3.7836 -1.8073 -0.8793 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
750 5.9681 -1.1354 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
751 6.7925 -0.2572 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
752 6.2394 0.8385 1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
753 7.0530 1.7286 1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
754 6.4793 2.8072 2.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
755 5.0963 2.9856 2.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
756 4.3179 2.1164 1.9219 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
757 4.8412 1.0549 1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
758 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
759 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
760 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
761 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
762 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
763 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
764 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
765 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
766 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
767 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
768 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
769 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
770 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
771 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
772 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
773 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
774 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
775 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
776 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
777 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
778 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
779 21 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
780 21 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
781 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
782 > <reactant_uuid> (13) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
783 ac5ad4e3-e047-4d72-aa94-cc59ef184e5b |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
784 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
785 > <source_uuid> (13) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
786 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
787 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
788 > <EmbedRMS> (13) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
789 0.09867502679738899 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
790 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
791 > <SourceMolNum> (13) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
792 7 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
793 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
794 > <ConformerNum> (13) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
795 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
796 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
797 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
798 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
799 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
800 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
801 21 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
802 2.0602 1.5367 0.4788 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
803 2.5357 0.3673 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
804 1.6544 -0.7515 0.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
805 0.2541 -0.6265 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
806 -0.1953 -0.0609 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
807 -1.5114 0.3801 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
808 -2.4172 0.0934 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
809 -3.6830 0.6689 0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
810 -2.0239 -0.7223 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
811 -0.6757 -1.0475 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
812 4.0022 0.1623 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
813 4.5821 -0.9321 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
814 3.7836 -1.8073 -0.8793 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
815 5.9681 -1.1354 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
816 6.7925 -0.2572 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
817 6.2394 0.8385 1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
818 7.0530 1.7286 1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
819 6.4793 2.8072 2.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
820 5.0963 2.9856 2.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
821 4.3179 2.1164 1.9219 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
822 4.8412 1.0549 1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
823 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
824 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
825 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
826 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
827 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
828 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
829 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
830 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
831 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
832 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
833 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
834 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
835 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
836 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
837 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
838 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
839 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
840 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
841 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
842 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
843 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
844 21 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
845 21 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
846 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
847 > <reactant_uuid> (14) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
848 ac5ad4e3-e047-4d72-aa94-cc59ef184e5b |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
849 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
850 > <source_uuid> (14) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
851 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
852 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
853 > <EmbedRMS> (14) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
854 0.09867502679738899 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
855 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
856 > <SourceMolNum> (14) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
857 7 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
858 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
859 > <ConformerNum> (14) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
860 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
861 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
862 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
863 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
864 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
865 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
866 20 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
867 7.4282 0.0788 -2.8807 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
868 6.8367 0.0517 -1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
869 6.1007 0.0180 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
870 6.7720 -0.1900 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
871 6.0608 -0.2181 1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
872 4.6649 -0.0531 1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
873 3.9449 -0.0265 3.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
874 3.7378 1.8030 3.6964 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
875 3.9882 0.1641 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
876 2.5345 0.3659 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
877 2.0697 1.5386 0.4734 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
878 1.6557 -0.7540 0.6439 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
879 0.2550 -0.6263 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
880 -0.1959 -0.0602 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
881 -1.5120 0.3804 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
882 -2.4168 0.0932 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
883 -3.6829 0.6680 0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
884 -2.0221 -0.7223 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
885 -0.6732 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
886 4.7134 0.1989 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
887 1 2 3 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
888 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
889 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
890 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
891 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
892 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
893 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
894 6 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
895 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
896 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
897 10 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
898 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
899 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
900 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
901 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
902 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
903 16 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
904 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
905 9 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
906 20 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
907 19 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
908 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
909 > <reactant_uuid> (15) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
910 682bbdc9-ae06-420d-a7b8-7dd5097fa58c |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
911 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
912 > <source_uuid> (15) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
913 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
914 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
915 > <EmbedRMS> (15) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
916 0.09917347634195446 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
917 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
918 > <SourceMolNum> (15) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
919 8 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
920 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
921 > <ConformerNum> (15) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
922 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
923 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
924 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
925 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
926 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
927 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
928 20 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
929 7.4282 0.0788 -2.8807 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
930 6.8367 0.0517 -1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
931 6.1007 0.0180 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
932 6.7720 -0.1900 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
933 6.0608 -0.2181 1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
934 4.6649 -0.0531 1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
935 3.9449 -0.0265 3.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
936 3.7378 1.8030 3.6964 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
937 3.9882 0.1641 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
938 2.5345 0.3659 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
939 2.0697 1.5386 0.4734 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
940 1.6557 -0.7540 0.6439 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
941 0.2550 -0.6263 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
942 -0.1959 -0.0602 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
943 -1.5120 0.3804 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
944 -2.4168 0.0932 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
945 -3.6829 0.6680 0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
946 -2.0221 -0.7223 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
947 -0.6732 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
948 4.7134 0.1989 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
949 1 2 3 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
950 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
951 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
952 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
953 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
954 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
955 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
956 6 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
957 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
958 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
959 10 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
960 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
961 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
962 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
963 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
964 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
965 16 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
966 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
967 9 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
968 20 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
969 19 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
970 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
971 > <reactant_uuid> (16) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
972 682bbdc9-ae06-420d-a7b8-7dd5097fa58c |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
973 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
974 > <source_uuid> (16) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
975 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
976 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
977 > <EmbedRMS> (16) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
978 0.09917347634195446 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
979 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
980 > <SourceMolNum> (16) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
981 8 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
982 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
983 > <ConformerNum> (16) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
984 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
985 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
986 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
987 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
988 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
989 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
990 18 19 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
991 2.0655 1.5369 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
992 2.5359 0.3651 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
993 1.6539 -0.7507 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
994 0.2540 -0.6268 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
995 -0.1926 -0.0628 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
996 -1.5073 0.3797 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
997 -2.4162 0.0954 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
998 -3.6857 0.6625 0.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
999 -2.0261 -0.7177 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1000 -0.6781 -1.0455 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1001 3.9968 0.1638 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1002 4.7661 1.0308 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1003 6.1411 0.8352 1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1004 6.7665 -0.2252 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1005 6.0228 -1.0852 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1006 6.8430 -2.3949 -0.8280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1007 4.6415 -0.8887 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1008 3.9494 -1.7264 -1.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1009 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1010 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1011 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1012 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1013 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1014 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1015 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1016 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1017 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1018 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1019 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1020 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1021 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1022 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1023 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1024 15 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1025 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1026 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1027 17 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1028 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1029 > <reactant_uuid> (17) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1030 f0a5bed1-c853-4b79-a075-80c580c90024 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1031 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1032 > <source_uuid> (17) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1033 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1034 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1035 > <EmbedRMS> (17) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1036 0.09599953941976565 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1037 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1038 > <SourceMolNum> (17) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1039 9 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1040 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1041 > <ConformerNum> (17) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1042 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1043 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1044 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1045 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1046 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1047 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1048 18 19 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1049 2.0655 1.5369 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1050 2.5359 0.3651 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1051 1.6539 -0.7507 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1052 0.2540 -0.6268 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1053 -0.1926 -0.0628 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1054 -1.5073 0.3797 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1055 -2.4162 0.0954 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1056 -3.6857 0.6625 0.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1057 -2.0261 -0.7177 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1058 -0.6781 -1.0455 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1059 3.9968 0.1638 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1060 4.7661 1.0308 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1061 6.1411 0.8352 1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1062 6.7665 -0.2252 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1063 6.0228 -1.0852 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1064 6.8430 -2.3949 -0.8280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1065 4.6415 -0.8887 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1066 3.9494 -1.7264 -1.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1067 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1068 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1069 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1070 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1071 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1072 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1073 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1074 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1075 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1076 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1077 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1078 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1079 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1080 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1081 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1082 15 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1083 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1084 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1085 17 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1086 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1087 > <reactant_uuid> (18) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1088 f0a5bed1-c853-4b79-a075-80c580c90024 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1089 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1090 > <source_uuid> (18) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1091 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1092 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1093 > <EmbedRMS> (18) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1094 0.09599953941976565 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1095 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1096 > <SourceMolNum> (18) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1097 9 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1098 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1099 > <ConformerNum> (18) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1100 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1101 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1102 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1103 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1104 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1105 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1106 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1107 9.3745 -0.4734 0.7396 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1108 8.2264 -0.3344 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1109 6.7982 -0.1615 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1110 5.9661 -0.9593 1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1111 4.5797 -0.7922 1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1112 4.0042 0.1739 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1113 2.5379 0.3609 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1114 2.0628 1.5307 0.4721 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1115 1.6522 -0.7585 0.6475 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1116 0.2530 -0.6244 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1117 -0.1937 -0.0606 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1118 -1.5085 0.3810 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1119 -2.4169 0.0960 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1120 -3.6866 0.6624 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1121 -2.0262 -0.7171 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1122 -0.6781 -1.0443 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1123 4.8488 0.9815 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1124 4.3060 1.9446 -1.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1125 6.2398 0.8086 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1126 1 2 3 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1127 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1128 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1129 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1130 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1131 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1132 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1133 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1134 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1135 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1136 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1137 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1138 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1139 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1140 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1141 6 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1142 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1143 17 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1144 19 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1145 16 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1146 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1147 > <reactant_uuid> (19) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1148 fb200304-faaf-4632-a4ba-abd2e7aebb08 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1149 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1150 > <source_uuid> (19) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1151 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1152 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1153 > <EmbedRMS> (19) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1154 0.10071346103380113 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1155 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1156 > <SourceMolNum> (19) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1157 10 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1158 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1159 > <ConformerNum> (19) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1160 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1161 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1162 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1163 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1164 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1165 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1166 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1167 9.3745 -0.4734 0.7396 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1168 8.2264 -0.3344 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1169 6.7982 -0.1615 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1170 5.9661 -0.9593 1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1171 4.5797 -0.7922 1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1172 4.0042 0.1739 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1173 2.5379 0.3609 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1174 2.0628 1.5307 0.4721 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1175 1.6522 -0.7585 0.6475 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1176 0.2530 -0.6244 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1177 -0.1937 -0.0606 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1178 -1.5085 0.3810 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1179 -2.4169 0.0960 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1180 -3.6866 0.6624 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1181 -2.0262 -0.7171 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1182 -0.6781 -1.0443 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1183 4.8488 0.9815 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1184 4.3060 1.9446 -1.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1185 6.2398 0.8086 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1186 1 2 3 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1187 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1188 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1189 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1190 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1191 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1192 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1193 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1194 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1195 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1196 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1197 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1198 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1199 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1200 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1201 6 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1202 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1203 17 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1204 19 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1205 16 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1206 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1207 > <reactant_uuid> (20) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1208 fb200304-faaf-4632-a4ba-abd2e7aebb08 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1209 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1210 > <source_uuid> (20) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1211 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1212 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1213 > <EmbedRMS> (20) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1214 0.10071346103380113 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1215 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1216 > <SourceMolNum> (20) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1217 10 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1218 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1219 > <ConformerNum> (20) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1220 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1221 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1222 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1223 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1224 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1225 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1226 20 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1227 8.9791 -0.9693 1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1228 8.1968 -0.2798 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1229 6.8017 -0.1432 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1230 6.1620 0.5621 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1231 4.7753 0.7243 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1232 3.9979 0.1711 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1233 2.5363 0.3628 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1234 2.0670 1.5340 0.4689 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1235 1.6534 -0.7579 0.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1236 0.2536 -0.6247 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1237 -0.1970 -0.0594 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1238 -1.5130 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1239 -2.4176 0.0935 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1240 -3.6838 0.6682 0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1241 -2.0228 -0.7220 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1242 -0.6739 -1.0466 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1243 4.6387 -0.5248 1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1244 3.9023 -1.0290 2.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1245 3.3127 -1.4326 3.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1246 6.0323 -0.6829 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1247 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1248 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1249 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1250 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1251 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1252 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1253 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1254 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1255 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1256 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1257 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1258 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1259 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1260 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1261 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1262 6 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1263 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1264 18 19 3 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1265 17 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1266 20 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1267 16 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1268 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1269 > <reactant_uuid> (21) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1270 82941378-7bf6-49b8-9e3a-f371e7606eb1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1271 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1272 > <source_uuid> (21) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1273 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1274 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1275 > <EmbedRMS> (21) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1276 0.10176377043128523 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1277 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1278 > <SourceMolNum> (21) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1279 11 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1280 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1281 > <ConformerNum> (21) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1282 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1283 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1284 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1285 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1286 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1287 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1288 20 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1289 8.9791 -0.9693 1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1290 8.1968 -0.2798 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1291 6.8017 -0.1432 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1292 6.1620 0.5621 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1293 4.7753 0.7243 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1294 3.9979 0.1711 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1295 2.5363 0.3628 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1296 2.0670 1.5340 0.4689 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1297 1.6534 -0.7579 0.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1298 0.2536 -0.6247 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1299 -0.1970 -0.0594 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1300 -1.5130 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1301 -2.4176 0.0935 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1302 -3.6838 0.6682 0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1303 -2.0228 -0.7220 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1304 -0.6739 -1.0466 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1305 4.6387 -0.5248 1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1306 3.9023 -1.0290 2.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1307 3.3127 -1.4326 3.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1308 6.0323 -0.6829 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1309 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1310 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1311 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1312 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1313 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1314 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1315 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1316 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1317 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1318 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1319 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1320 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1321 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1322 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1323 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1324 6 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1325 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1326 18 19 3 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1327 17 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1328 20 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1329 16 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1330 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1331 > <reactant_uuid> (22) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1332 82941378-7bf6-49b8-9e3a-f371e7606eb1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1333 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1334 > <source_uuid> (22) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1335 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1336 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1337 > <EmbedRMS> (22) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1338 0.10176377043128523 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1339 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1340 > <SourceMolNum> (22) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1341 11 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1342 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1343 > <ConformerNum> (22) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1344 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1345 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1346 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1347 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1348 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1349 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1350 20 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1351 6.6103 3.5793 -2.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1352 6.1229 2.5000 -1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1353 6.9494 1.6766 -0.9786 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1354 6.2454 0.8294 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1355 6.8282 -0.1444 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1356 5.9961 -0.9649 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1357 4.5975 -0.8092 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1358 4.0033 0.1740 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1359 2.5379 0.3613 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1360 2.0624 1.5308 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1361 1.6528 -0.7581 0.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1362 0.2532 -0.6244 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1363 -0.1961 -0.0589 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1364 -1.5123 0.3813 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1365 -2.4178 0.0939 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1366 -3.6838 0.6688 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1367 -2.0240 -0.7219 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1368 -0.6756 -1.0468 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1369 4.8649 0.9840 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1370 4.4968 2.2262 -1.2944 S 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1371 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1372 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1373 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1374 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1375 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1376 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1377 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1378 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1379 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1380 9 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1381 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1382 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1383 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1384 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1385 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1386 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1387 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1388 8 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1389 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1390 20 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1391 19 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1392 18 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1393 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1394 > <reactant_uuid> (23) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1395 403b5659-2f1c-49bc-b3ab-bd94fdde3d05 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1396 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1397 > <source_uuid> (23) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1398 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1399 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1400 > <EmbedRMS> (23) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1401 0.1010238285060167 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1402 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1403 > <SourceMolNum> (23) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1404 12 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1405 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1406 > <ConformerNum> (23) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1407 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1408 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1409 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1410 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1411 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1412 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1413 20 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1414 6.6103 3.5793 -2.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1415 6.1229 2.5000 -1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1416 6.9494 1.6766 -0.9786 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1417 6.2454 0.8294 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1418 6.8282 -0.1444 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1419 5.9961 -0.9649 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1420 4.5975 -0.8092 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1421 4.0033 0.1740 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1422 2.5379 0.3613 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1423 2.0624 1.5308 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1424 1.6528 -0.7581 0.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1425 0.2532 -0.6244 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1426 -0.1961 -0.0589 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1427 -1.5123 0.3813 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1428 -2.4178 0.0939 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1429 -3.6838 0.6688 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1430 -2.0240 -0.7219 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1431 -0.6756 -1.0468 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1432 4.8649 0.9840 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1433 4.4968 2.2262 -1.2944 S 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1434 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1435 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1436 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1437 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1438 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1439 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1440 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1441 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1442 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1443 9 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1444 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1445 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1446 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1447 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1448 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1449 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1450 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1451 8 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1452 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1453 20 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1454 19 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1455 18 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1456 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1457 > <reactant_uuid> (24) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1458 403b5659-2f1c-49bc-b3ab-bd94fdde3d05 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1459 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1460 > <source_uuid> (24) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1461 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1462 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1463 > <EmbedRMS> (24) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1464 0.1010238285060167 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1465 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1466 > <SourceMolNum> (24) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1467 12 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1468 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1469 > <ConformerNum> (24) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1470 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1471 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1472 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1473 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1474 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1475 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1476 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1477 2.0585 1.5342 0.4795 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1478 2.5370 0.3658 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1479 1.6537 -0.7529 0.6549 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1480 0.2539 -0.6264 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1481 -0.1922 -0.0623 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1482 -1.5071 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1483 -2.4163 0.0958 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1484 -3.6858 0.6629 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1485 -2.0266 -0.7172 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1486 -0.6789 -1.0449 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1487 4.0039 0.1649 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1488 4.5571 -1.0720 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1489 5.9406 -1.2725 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1490 6.4476 -2.4738 -0.1986 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1491 6.7942 -0.2360 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1492 8.1761 -0.4156 0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1493 6.2553 0.9977 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1494 4.8722 1.2043 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1495 4.3889 2.4131 1.3126 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1496 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1497 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1498 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1499 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1500 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1501 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1502 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1503 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1504 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1505 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1506 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1507 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1508 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1509 13 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1510 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1511 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1512 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1513 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1514 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1515 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1516 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1517 > <reactant_uuid> (25) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1518 fb8861f6-fa0a-4ac5-9c5e-32a8523da6d0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1519 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1520 > <source_uuid> (25) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1521 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1522 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1523 > <EmbedRMS> (25) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1524 0.09879091579514199 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1525 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1526 > <SourceMolNum> (25) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1527 13 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1528 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1529 > <ConformerNum> (25) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1530 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1531 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1532 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1533 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1534 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1535 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1536 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1537 2.0585 1.5342 0.4795 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1538 2.5370 0.3658 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1539 1.6537 -0.7529 0.6549 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1540 0.2539 -0.6264 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1541 -0.1922 -0.0623 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1542 -1.5071 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1543 -2.4163 0.0958 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1544 -3.6858 0.6629 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1545 -2.0266 -0.7172 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1546 -0.6789 -1.0449 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1547 4.0039 0.1649 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1548 4.5571 -1.0720 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1549 5.9406 -1.2725 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1550 6.4476 -2.4738 -0.1986 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1551 6.7942 -0.2360 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1552 8.1761 -0.4156 0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1553 6.2553 0.9977 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1554 4.8722 1.2043 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1555 4.3889 2.4131 1.3126 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1556 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1557 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1558 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1559 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1560 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1561 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1562 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1563 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1564 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1565 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1566 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1567 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1568 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1569 13 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1570 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1571 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1572 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1573 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1574 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1575 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1576 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1577 > <reactant_uuid> (26) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1578 fb8861f6-fa0a-4ac5-9c5e-32a8523da6d0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1579 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1580 > <source_uuid> (26) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1581 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1582 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1583 > <EmbedRMS> (26) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1584 0.09879091579514199 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1585 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1586 > <SourceMolNum> (26) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1587 13 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1588 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1589 > <ConformerNum> (26) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1590 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1591 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1592 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1593 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1594 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1595 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1596 23 24 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1597 2.0618 1.5278 0.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1598 2.5391 0.3586 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1599 1.6516 -0.7608 0.6456 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1600 0.2525 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1601 -0.1966 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1602 -1.5127 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1603 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1604 -3.6842 0.6690 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1605 -2.0247 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1606 -0.6765 -1.0464 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1607 4.0081 0.1798 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1608 4.6097 -0.8794 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1609 5.9981 -1.0139 1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1610 6.8294 -0.0869 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1611 8.3341 -0.2493 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1612 8.6911 -1.0382 1.7708 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1613 8.9460 0.9812 0.8524 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1614 8.8033 -0.8497 -0.4633 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1615 6.2281 0.9671 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1616 7.0117 1.9040 -0.8960 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1617 6.6535 3.0972 -0.9775 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1618 8.0305 1.4620 -1.7075 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1619 4.8282 1.1000 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1620 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1621 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1622 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1623 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1624 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1625 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1626 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1627 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1628 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1629 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1630 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1631 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1632 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1633 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1634 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1635 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1636 15 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1637 14 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1638 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1639 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1640 20 22 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1641 19 23 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1642 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1643 23 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1644 M CHG 2 20 1 22 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1645 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1646 > <reactant_uuid> (27) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1647 262f46ca-066c-44f4-8233-0929e73bb8a7 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1648 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1649 > <source_uuid> (27) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1650 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1651 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1652 > <EmbedRMS> (27) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1653 0.10253935229321495 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1654 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1655 > <SourceMolNum> (27) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1656 14 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1657 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1658 > <ConformerNum> (27) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1659 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1660 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1661 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1662 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1663 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1664 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1665 23 24 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1666 2.0618 1.5278 0.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1667 2.5391 0.3586 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1668 1.6516 -0.7608 0.6456 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1669 0.2525 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1670 -0.1966 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1671 -1.5127 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1672 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1673 -3.6842 0.6690 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1674 -2.0247 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1675 -0.6765 -1.0464 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1676 4.0081 0.1798 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1677 4.6097 -0.8794 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1678 5.9981 -1.0139 1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1679 6.8294 -0.0869 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1680 8.3341 -0.2493 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1681 8.6911 -1.0382 1.7708 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1682 8.9460 0.9812 0.8524 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1683 8.8033 -0.8497 -0.4633 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1684 6.2281 0.9671 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1685 7.0117 1.9040 -0.8960 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1686 6.6535 3.0972 -0.9775 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1687 8.0305 1.4620 -1.7075 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1688 4.8282 1.1000 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1689 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1690 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1691 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1692 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1693 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1694 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1695 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1696 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1697 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1698 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1699 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1700 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1701 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1702 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1703 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1704 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1705 15 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1706 14 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1707 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1708 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1709 20 22 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1710 19 23 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1711 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1712 23 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1713 M CHG 2 20 1 22 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1714 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1715 > <reactant_uuid> (28) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1716 262f46ca-066c-44f4-8233-0929e73bb8a7 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1717 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1718 > <source_uuid> (28) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1719 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1720 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1721 > <EmbedRMS> (28) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1722 0.10253935229321495 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1723 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1724 > <SourceMolNum> (28) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1725 14 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1726 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1727 > <ConformerNum> (28) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1728 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1729 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1730 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1731 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1732 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1733 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1734 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1735 6.4129 4.4651 1.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1736 6.7779 3.3163 1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1737 7.1537 2.1340 1.2243 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1738 6.2542 1.0649 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1739 6.7921 -0.1917 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1740 5.9556 -1.2579 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1741 4.5707 -1.0817 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1742 4.0037 0.1682 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1743 2.5372 0.3645 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1744 2.0601 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1745 1.6537 -0.7536 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1746 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1747 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1748 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1749 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1750 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1751 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1752 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1753 4.8554 1.2417 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1754 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1755 2 3 2 3 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1756 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1757 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1758 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1759 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1760 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1761 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1762 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1763 9 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1764 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1765 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1766 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1767 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1768 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1769 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1770 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1771 8 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1772 19 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1773 18 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1774 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1775 > <reactant_uuid> (29) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1776 389ce5d9-0b6e-484b-add2-696173286ba7 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1777 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1778 > <source_uuid> (29) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1779 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1780 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1781 > <EmbedRMS> (29) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1782 0.09909991971807734 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1783 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1784 > <SourceMolNum> (29) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1785 15 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1786 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1787 > <ConformerNum> (29) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1788 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1789 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1790 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1791 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1792 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1793 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1794 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1795 6.4129 4.4651 1.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1796 6.7779 3.3163 1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1797 7.1537 2.1340 1.2243 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1798 6.2542 1.0649 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1799 6.7921 -0.1917 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1800 5.9556 -1.2579 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1801 4.5707 -1.0817 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1802 4.0037 0.1682 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1803 2.5372 0.3645 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1804 2.0601 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1805 1.6537 -0.7536 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1806 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1807 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1808 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1809 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1810 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1811 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1812 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1813 4.8554 1.2417 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1814 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1815 2 3 2 3 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1816 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1817 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1818 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1819 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1820 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1821 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1822 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1823 9 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1824 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1825 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1826 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1827 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1828 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1829 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1830 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1831 8 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1832 19 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1833 18 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1834 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1835 > <reactant_uuid> (30) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1836 389ce5d9-0b6e-484b-add2-696173286ba7 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1837 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1838 > <source_uuid> (30) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1839 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1840 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1841 > <EmbedRMS> (30) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1842 0.09909991971807734 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1843 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1844 > <SourceMolNum> (30) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1845 15 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1846 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1847 > <ConformerNum> (30) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1848 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1849 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1850 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1851 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1852 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1853 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1854 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1855 9.4561 -2.4578 0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1856 8.8541 -1.4026 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1857 8.2348 -0.3166 0.6432 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1858 6.8058 -0.1816 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1859 5.9598 -1.2579 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1860 4.5732 -1.0821 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1861 4.0035 0.1684 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1862 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1863 2.0603 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1864 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1865 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1866 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1867 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1868 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1869 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1870 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1871 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1872 4.8541 1.2427 0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1873 6.2401 1.0654 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1874 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1875 2 3 2 3 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1876 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1877 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1878 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1879 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1880 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1881 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1882 8 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1883 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1884 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1885 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1886 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1887 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1888 14 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1889 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1890 7 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1891 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1892 19 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1893 17 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1894 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1895 > <reactant_uuid> (31) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1896 a5e26ae8-b372-4719-9fdb-c5edbd8abe2f |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1897 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1898 > <source_uuid> (31) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1899 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1900 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1901 > <EmbedRMS> (31) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1902 0.09908994323441275 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1903 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1904 > <SourceMolNum> (31) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1905 16 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1906 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1907 > <ConformerNum> (31) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1908 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1909 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1910 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1911 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1912 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1913 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1914 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1915 9.4561 -2.4578 0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1916 8.8541 -1.4026 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1917 8.2348 -0.3166 0.6432 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1918 6.8058 -0.1816 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1919 5.9598 -1.2579 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1920 4.5732 -1.0821 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1921 4.0035 0.1684 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1922 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1923 2.0603 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1924 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1925 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1926 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1927 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1928 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1929 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1930 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1931 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1932 4.8541 1.2427 0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1933 6.2401 1.0654 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1934 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1935 2 3 2 3 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1936 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1937 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1938 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1939 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1940 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1941 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1942 8 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1943 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1944 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1945 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1946 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1947 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1948 14 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1949 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1950 7 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1951 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1952 19 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1953 17 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1954 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1955 > <reactant_uuid> (32) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1956 a5e26ae8-b372-4719-9fdb-c5edbd8abe2f |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1957 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1958 > <source_uuid> (32) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1959 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1960 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1961 > <EmbedRMS> (32) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1962 0.09908994323441275 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1963 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1964 > <SourceMolNum> (32) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1965 16 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1966 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1967 > <ConformerNum> (32) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1968 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1969 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1970 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1971 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1972 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1973 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1974 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1975 8.3000 3.9314 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1976 7.3324 3.0708 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1977 6.6303 3.5696 0.7189 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1978 7.2670 1.7031 -0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1979 6.3120 0.8440 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1980 6.7721 -0.2500 0.7986 C 0 0 0 0 0 3 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1981 5.8755 -1.1276 1.3994 C 0 0 0 0 0 3 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1982 4.5059 -0.9113 1.2775 C 0 0 0 0 0 3 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1983 4.0055 0.1696 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1984 2.5377 0.3637 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1985 2.0598 1.5323 0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1986 1.6531 -0.7549 0.6509 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1987 0.2534 -0.6254 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1988 -0.1954 -0.0595 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1989 -1.5116 0.3809 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1990 -2.4176 0.0937 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1991 -3.6835 0.6690 0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1992 -2.0246 -0.7222 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1993 -0.6765 -1.0474 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1994 4.9187 1.0397 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1995 4.4257 2.1241 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1996 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1997 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1998 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
1999 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2000 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2001 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2002 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2003 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2004 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2005 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2006 10 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2007 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2008 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2009 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2010 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2011 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2012 16 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2013 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2014 9 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2015 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2016 20 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2017 19 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2018 M CHG 3 6 -1 7 -1 8 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2019 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2020 > <reactant_uuid> (33) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2021 6fc4cd09-2c74-42cc-9575-38da9605d00b |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2022 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2023 > <source_uuid> (33) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2024 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2025 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2026 > <EmbedRMS> (33) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2027 0.0988110896786019 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2028 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2029 > <SourceMolNum> (33) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2030 17 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2031 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2032 > <ConformerNum> (33) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2033 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2034 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2035 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2036 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2037 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2038 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2039 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2040 8.3000 3.9314 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2041 7.3324 3.0708 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2042 6.6303 3.5696 0.7189 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2043 7.2670 1.7031 -0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2044 6.3120 0.8440 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2045 6.7721 -0.2500 0.7986 C 0 0 0 0 0 3 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2046 5.8755 -1.1276 1.3994 C 0 0 0 0 0 3 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2047 4.5059 -0.9113 1.2775 C 0 0 0 0 0 3 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2048 4.0055 0.1696 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2049 2.5377 0.3637 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2050 2.0598 1.5323 0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2051 1.6531 -0.7549 0.6509 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2052 0.2534 -0.6254 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2053 -0.1954 -0.0595 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2054 -1.5116 0.3809 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2055 -2.4176 0.0937 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2056 -3.6835 0.6690 0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2057 -2.0246 -0.7222 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2058 -0.6765 -1.0474 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2059 4.9187 1.0397 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2060 4.4257 2.1241 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2061 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2062 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2063 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2064 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2065 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2066 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2067 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2068 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2069 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2070 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2071 10 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2072 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2073 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2074 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2075 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2076 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2077 16 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2078 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2079 9 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2080 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2081 20 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2082 19 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2083 M CHG 3 6 -1 7 -1 8 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2084 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2085 > <reactant_uuid> (34) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2086 6fc4cd09-2c74-42cc-9575-38da9605d00b |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2087 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2088 > <source_uuid> (34) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2089 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2090 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2091 > <EmbedRMS> (34) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2092 0.0988110896786019 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2093 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2094 > <SourceMolNum> (34) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2095 17 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2096 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2097 > <ConformerNum> (34) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2098 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2099 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2100 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2101 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2102 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2103 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2104 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2105 3.1500 0.0385 -3.3053 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2106 3.5042 -0.6628 -2.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2107 3.9519 -1.5513 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2108 4.6695 -0.7610 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2109 6.0669 -0.8908 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2110 6.7851 -0.1264 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2111 6.1235 0.7889 1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2112 4.7397 0.9390 1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2113 3.9957 0.1644 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2114 2.5349 0.3647 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2115 2.0662 1.5370 0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2116 1.6538 -0.7502 0.6565 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2117 0.2541 -0.6272 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2118 -0.1919 -0.0632 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2119 -1.5066 0.3795 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2120 -2.4159 0.0954 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2121 -3.6854 0.6627 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2122 -2.0263 -0.7177 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2123 -0.6786 -1.0455 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2124 1 2 3 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2125 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2126 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2127 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2128 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2129 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2130 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2131 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2132 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2133 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2134 10 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2135 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2136 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2137 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2138 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2139 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2140 16 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2141 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2142 9 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2143 19 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2144 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2145 > <reactant_uuid> (35) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2146 c31f8da7-fe52-42e7-a6a8-1fe52ac06707 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2147 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2148 > <source_uuid> (35) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2149 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2150 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2151 > <EmbedRMS> (35) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2152 0.095946924109523 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2153 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2154 > <SourceMolNum> (35) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2155 18 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2156 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2157 > <ConformerNum> (35) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2158 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2159 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2160 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2161 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2162 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2163 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2164 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2165 3.1500 0.0385 -3.3053 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2166 3.5042 -0.6628 -2.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2167 3.9519 -1.5513 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2168 4.6695 -0.7610 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2169 6.0669 -0.8908 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2170 6.7851 -0.1264 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2171 6.1235 0.7889 1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2172 4.7397 0.9390 1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2173 3.9957 0.1644 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2174 2.5349 0.3647 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2175 2.0662 1.5370 0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2176 1.6538 -0.7502 0.6565 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2177 0.2541 -0.6272 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2178 -0.1919 -0.0632 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2179 -1.5066 0.3795 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2180 -2.4159 0.0954 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2181 -3.6854 0.6627 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2182 -2.0263 -0.7177 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2183 -0.6786 -1.0455 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2184 1 2 3 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2185 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2186 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2187 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2188 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2189 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2190 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2191 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2192 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2193 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2194 10 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2195 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2196 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2197 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2198 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2199 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2200 16 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2201 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2202 9 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2203 19 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2204 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2205 > <reactant_uuid> (36) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2206 c31f8da7-fe52-42e7-a6a8-1fe52ac06707 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2207 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2208 > <source_uuid> (36) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2209 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2210 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2211 > <EmbedRMS> (36) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2212 0.095946924109523 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2213 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2214 > <SourceMolNum> (36) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2215 18 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2216 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2217 > <ConformerNum> (36) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2218 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2219 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2220 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2221 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2222 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2223 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2224 23 24 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2225 8.8942 -1.5450 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2226 8.1990 -0.3351 0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2227 6.8031 -0.1903 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2228 5.9529 -1.2577 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2229 4.5694 -1.0783 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2230 4.0039 0.1681 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2231 2.5372 0.3645 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2232 2.0599 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2233 1.6537 -0.7536 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2234 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2235 -0.1949 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2236 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2237 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2238 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2239 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2240 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2241 4.8548 1.2381 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2242 6.2530 1.0641 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2243 7.1331 2.1088 1.2292 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2244 6.7497 3.4411 1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2245 7.8860 4.1808 1.8276 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2246 5.9478 3.4385 2.6905 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2247 6.0756 4.0234 0.5048 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2248 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2249 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2250 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2251 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2252 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2253 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2254 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2255 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2256 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2257 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2258 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2259 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2260 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2261 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2262 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2263 6 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2264 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2265 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2266 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2267 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2268 20 22 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2269 20 23 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2270 18 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2271 16 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2272 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2273 > <reactant_uuid> (37) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2274 1e32e709-8c4c-4d83-b897-ce0afa9278cf |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2275 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2276 > <source_uuid> (37) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2277 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2278 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2279 > <EmbedRMS> (37) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2280 0.09909776983468453 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2281 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2282 > <SourceMolNum> (37) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2283 19 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2284 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2285 > <ConformerNum> (37) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2286 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2287 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2288 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2289 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2290 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2291 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2292 23 24 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2293 8.8942 -1.5450 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2294 8.1990 -0.3351 0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2295 6.8031 -0.1903 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2296 5.9529 -1.2577 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2297 4.5694 -1.0783 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2298 4.0039 0.1681 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2299 2.5372 0.3645 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2300 2.0599 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2301 1.6537 -0.7536 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2302 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2303 -0.1949 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2304 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2305 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2306 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2307 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2308 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2309 4.8548 1.2381 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2310 6.2530 1.0641 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2311 7.1331 2.1088 1.2292 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2312 6.7497 3.4411 1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2313 7.8860 4.1808 1.8276 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2314 5.9478 3.4385 2.6905 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2315 6.0756 4.0234 0.5048 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2316 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2317 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2318 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2319 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2320 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2321 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2322 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2323 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2324 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2325 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2326 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2327 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2328 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2329 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2330 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2331 6 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2332 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2333 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2334 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2335 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2336 20 22 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2337 20 23 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2338 18 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2339 16 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2340 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2341 > <reactant_uuid> (38) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2342 1e32e709-8c4c-4d83-b897-ce0afa9278cf |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2343 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2344 > <source_uuid> (38) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2345 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2346 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2347 > <EmbedRMS> (38) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2348 0.09909776983468453 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2349 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2350 > <SourceMolNum> (38) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2351 19 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2352 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2353 > <ConformerNum> (38) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2354 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2355 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2356 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2357 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2358 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2359 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2360 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2361 7.7124 2.7104 -1.3376 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2362 7.0499 1.9371 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2363 6.2251 0.9748 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2364 4.8309 1.1149 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2365 4.0081 0.1798 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2366 2.5392 0.3586 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2367 2.0616 1.5277 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2368 1.6516 -0.7608 0.6457 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2369 0.2525 -0.6237 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2370 -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2371 -1.5127 0.3815 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2372 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2373 -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2374 -2.0247 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2375 -0.6765 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2376 4.6118 -0.8888 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2377 6.0028 -1.0258 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2378 6.8102 -0.1005 0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2379 8.1593 -0.2495 0.6043 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2380 1 2 3 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2381 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2382 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2383 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2384 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2385 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2386 6 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2387 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2388 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2389 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2390 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2391 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2392 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2393 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2394 5 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2395 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2396 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2397 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2398 18 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2399 15 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2400 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2401 > <reactant_uuid> (39) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2402 bceee27f-6e8e-435b-b382-c134becb9603 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2403 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2404 > <source_uuid> (39) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2405 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2406 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2407 > <EmbedRMS> (39) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2408 0.10254854586214607 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2409 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2410 > <SourceMolNum> (39) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2411 20 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2412 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2413 > <ConformerNum> (39) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2414 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2415 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2416 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2417 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2418 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2419 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2420 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2421 7.7124 2.7104 -1.3376 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2422 7.0499 1.9371 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2423 6.2251 0.9748 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2424 4.8309 1.1149 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2425 4.0081 0.1798 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2426 2.5392 0.3586 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2427 2.0616 1.5277 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2428 1.6516 -0.7608 0.6457 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2429 0.2525 -0.6237 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2430 -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2431 -1.5127 0.3815 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2432 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2433 -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2434 -2.0247 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2435 -0.6765 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2436 4.6118 -0.8888 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2437 6.0028 -1.0258 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2438 6.8102 -0.1005 0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2439 8.1593 -0.2495 0.6043 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2440 1 2 3 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2441 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2442 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2443 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2444 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2445 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2446 6 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2447 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2448 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2449 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2450 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2451 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2452 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2453 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2454 5 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2455 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2456 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2457 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2458 18 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2459 15 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2460 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2461 > <reactant_uuid> (40) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2462 bceee27f-6e8e-435b-b382-c134becb9603 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2463 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2464 > <source_uuid> (40) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2465 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2466 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2467 > <EmbedRMS> (40) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2468 0.10254854586214607 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2469 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2470 > <SourceMolNum> (40) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2471 20 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2472 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2473 > <ConformerNum> (40) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2474 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2475 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2476 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2477 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2478 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2479 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2480 20 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2481 9.2222 3.2931 2.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2482 8.3335 2.0971 1.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2483 8.6513 1.0362 2.5221 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2484 7.0860 2.1945 1.2155 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2485 6.2469 1.0697 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2486 6.7933 -0.1852 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2487 5.9573 -1.2533 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2488 4.5716 -1.0817 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2489 4.0036 0.1683 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2490 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2491 2.0602 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2492 1.6537 -0.7537 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2493 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2494 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2495 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2496 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2497 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2498 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2499 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2500 4.8549 1.2430 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2501 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2502 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2503 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2504 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2505 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2506 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2507 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2508 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2509 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2510 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2511 10 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2512 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2513 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2514 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2515 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2516 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2517 16 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2518 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2519 9 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2520 20 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2521 19 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2522 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2523 > <reactant_uuid> (41) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2524 f4e4b247-6731-40e4-9f55-97755983400a |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2525 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2526 > <source_uuid> (41) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2527 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2528 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2529 > <EmbedRMS> (41) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2530 0.09909084759850169 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2531 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2532 > <SourceMolNum> (41) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2533 21 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2534 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2535 > <ConformerNum> (41) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2536 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2537 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2538 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2539 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2540 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2541 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2542 20 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2543 9.2222 3.2931 2.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2544 8.3335 2.0971 1.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2545 8.6513 1.0362 2.5221 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2546 7.0860 2.1945 1.2155 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2547 6.2469 1.0697 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2548 6.7933 -0.1852 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2549 5.9573 -1.2533 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2550 4.5716 -1.0817 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2551 4.0036 0.1683 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2552 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2553 2.0602 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2554 1.6537 -0.7537 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2555 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2556 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2557 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2558 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2559 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2560 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2561 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2562 4.8549 1.2430 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2563 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2564 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2565 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2566 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2567 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2568 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2569 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2570 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2571 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2572 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2573 10 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2574 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2575 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2576 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2577 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2578 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2579 16 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2580 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2581 9 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2582 20 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2583 19 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2584 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2585 > <reactant_uuid> (42) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2586 f4e4b247-6731-40e4-9f55-97755983400a |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2587 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2588 > <source_uuid> (42) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2589 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2590 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2591 > <EmbedRMS> (42) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2592 0.09909084759850169 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2593 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2594 > <SourceMolNum> (42) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2595 21 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2596 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2597 > <ConformerNum> (42) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2598 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2599 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2600 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2601 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2602 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2603 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2604 18 19 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2605 2.0603 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2606 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2607 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2608 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2609 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2610 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2611 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2612 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2613 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2614 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2615 4.0035 0.1684 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2616 4.5732 -1.0830 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2617 5.9598 -1.2571 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2618 6.7982 -0.1875 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2619 8.1776 -0.3851 0.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2620 6.2417 1.0668 0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2621 7.0408 2.1168 1.1977 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2622 4.8547 1.2437 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2623 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2624 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2625 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2626 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2627 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2628 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2629 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2630 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2631 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2632 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2633 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2634 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2635 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2636 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2637 14 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2638 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2639 16 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2640 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2641 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2642 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2643 > <reactant_uuid> (43) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2644 a2ecdb48-22f3-459e-891d-85618c3baaf7 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2645 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2646 > <source_uuid> (43) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2647 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2648 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2649 > <EmbedRMS> (43) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2650 0.09909417873850115 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2651 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2652 > <SourceMolNum> (43) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2653 22 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2654 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2655 > <ConformerNum> (43) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2656 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2657 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2658 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2659 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2660 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2661 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2662 18 19 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2663 2.0603 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2664 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2665 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2666 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2667 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2668 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2669 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2670 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2671 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2672 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2673 4.0035 0.1684 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2674 4.5732 -1.0830 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2675 5.9598 -1.2571 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2676 6.7982 -0.1875 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2677 8.1776 -0.3851 0.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2678 6.2417 1.0668 0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2679 7.0408 2.1168 1.1977 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2680 4.8547 1.2437 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2681 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2682 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2683 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2684 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2685 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2686 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2687 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2688 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2689 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2690 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2691 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2692 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2693 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2694 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2695 14 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2696 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2697 16 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2698 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2699 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2700 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2701 > <reactant_uuid> (44) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2702 a2ecdb48-22f3-459e-891d-85618c3baaf7 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2703 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2704 > <source_uuid> (44) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2705 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2706 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2707 > <EmbedRMS> (44) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2708 0.09909417873850115 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2709 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2710 > <SourceMolNum> (44) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2711 22 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2712 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2713 > <ConformerNum> (44) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2714 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2715 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2716 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2717 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2718 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2719 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2720 25 27 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2721 13.2669 -0.2528 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2722 12.4674 0.0026 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2723 13.0859 0.1586 1.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2724 11.0239 0.0794 0.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2725 10.3081 0.4812 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2726 8.9984 -0.2956 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2727 8.2535 -0.2317 0.5876 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2728 6.8196 -0.0969 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2729 6.2205 0.9790 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2730 4.8303 1.1184 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2731 4.0082 0.1800 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2732 2.5392 0.3585 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2733 2.0616 1.5276 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2734 1.6516 -0.7608 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2735 0.2525 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2736 -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2737 -1.5126 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2738 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2739 -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2740 -2.0248 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2741 -0.6765 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2742 4.6133 -0.8910 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2743 6.0046 -1.0275 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2744 8.9529 -0.6374 1.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2745 10.2742 0.1239 1.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2746 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2747 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2748 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2749 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2750 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2751 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2752 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2753 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2754 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2755 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2756 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2757 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2758 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2759 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2760 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2761 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2762 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2763 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2764 18 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2765 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2766 11 22 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2767 22 23 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2768 7 24 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2769 24 25 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2770 25 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2771 23 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2772 21 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2773 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2774 > <reactant_uuid> (45) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2775 644e0fe8-9653-475c-a9f2-bd7525fb2895 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2776 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2777 > <source_uuid> (45) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2778 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2779 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2780 > <EmbedRMS> (45) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2781 0.10258061276266339 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2782 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2783 > <SourceMolNum> (45) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2784 23 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2785 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2786 > <ConformerNum> (45) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2787 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2788 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2789 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2790 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2791 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2792 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2793 25 27 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2794 13.2669 -0.2528 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2795 12.4674 0.0026 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2796 13.0859 0.1586 1.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2797 11.0239 0.0794 0.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2798 10.3081 0.4812 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2799 8.9984 -0.2956 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2800 8.2535 -0.2317 0.5876 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2801 6.8196 -0.0969 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2802 6.2205 0.9790 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2803 4.8303 1.1184 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2804 4.0082 0.1800 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2805 2.5392 0.3585 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2806 2.0616 1.5276 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2807 1.6516 -0.7608 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2808 0.2525 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2809 -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2810 -1.5126 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2811 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2812 -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2813 -2.0248 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2814 -0.6765 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2815 4.6133 -0.8910 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2816 6.0046 -1.0275 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2817 8.9529 -0.6374 1.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2818 10.2742 0.1239 1.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2819 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2820 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2821 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2822 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2823 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2824 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2825 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2826 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2827 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2828 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2829 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2830 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2831 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2832 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2833 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2834 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2835 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2836 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2837 18 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2838 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2839 11 22 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2840 22 23 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2841 7 24 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2842 24 25 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2843 25 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2844 23 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2845 21 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2846 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2847 > <reactant_uuid> (46) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2848 644e0fe8-9653-475c-a9f2-bd7525fb2895 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2849 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2850 > <source_uuid> (46) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2851 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2852 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2853 > <EmbedRMS> (46) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2854 0.10258061276266339 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2855 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2856 > <SourceMolNum> (46) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2857 23 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2858 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2859 > <ConformerNum> (46) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2860 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2861 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2862 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2863 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2864 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2865 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2866 20 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2867 2.0580 1.5372 0.4731 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2868 2.5360 0.3701 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2869 1.6556 -0.7517 0.6479 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2870 0.2549 -0.6260 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2871 -0.1952 -0.0603 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2872 -1.5115 0.3804 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2873 -2.4169 0.0933 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2874 -3.6829 0.6684 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2875 -2.0230 -0.7224 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2876 -0.6744 -1.0474 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2877 3.9994 0.1582 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2878 4.5228 -0.9308 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2879 5.8948 -1.1622 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2880 6.7666 -0.3210 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2881 6.2778 0.7574 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2882 7.2131 1.5766 1.9386 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2883 6.9766 1.9231 3.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2884 8.4727 1.7895 1.4272 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2885 4.8829 1.0125 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2886 4.2048 2.5171 2.2493 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2887 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2888 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2889 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2890 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2891 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2892 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2893 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2894 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2895 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2896 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2897 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2898 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2899 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2900 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2901 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2902 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2903 16 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2904 15 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2905 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2906 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2907 19 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2908 M CHG 2 16 1 18 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2909 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2910 > <reactant_uuid> (47) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2911 2c97e86b-5abe-4da7-9cf2-e1a61578ac99 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2912 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2913 > <source_uuid> (47) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2914 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2915 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2916 > <EmbedRMS> (47) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2917 0.10069753912449114 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2918 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2919 > <SourceMolNum> (47) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2920 24 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2921 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2922 > <ConformerNum> (47) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2923 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2924 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2925 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2926 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2927 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2928 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2929 20 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2930 2.0580 1.5372 0.4731 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2931 2.5360 0.3701 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2932 1.6556 -0.7517 0.6479 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2933 0.2549 -0.6260 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2934 -0.1952 -0.0603 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2935 -1.5115 0.3804 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2936 -2.4169 0.0933 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2937 -3.6829 0.6684 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2938 -2.0230 -0.7224 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2939 -0.6744 -1.0474 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2940 3.9994 0.1582 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2941 4.5228 -0.9308 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2942 5.8948 -1.1622 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2943 6.7666 -0.3210 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2944 6.2778 0.7574 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2945 7.2131 1.5766 1.9386 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2946 6.9766 1.9231 3.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2947 8.4727 1.7895 1.4272 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2948 4.8829 1.0125 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2949 4.2048 2.5171 2.2493 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2950 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2951 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2952 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2953 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2954 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2955 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2956 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2957 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2958 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2959 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2960 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2961 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2962 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2963 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2964 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2965 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2966 16 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2967 15 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2968 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2969 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2970 19 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2971 M CHG 2 16 1 18 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2972 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2973 > <reactant_uuid> (48) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2974 2c97e86b-5abe-4da7-9cf2-e1a61578ac99 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2975 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2976 > <source_uuid> (48) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2977 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2978 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2979 > <EmbedRMS> (48) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2980 0.10069753912449114 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2981 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2982 > <SourceMolNum> (48) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2983 24 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2984 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2985 > <ConformerNum> (48) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2986 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2987 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2988 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2989 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2990 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2991 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2992 18 19 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2993 4.3596 1.5956 -1.4661 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2994 4.8651 0.8090 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2995 6.2533 0.6402 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2996 6.7830 -0.1599 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2997 8.5196 -0.3648 0.9046 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2998 5.9299 -0.7983 1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
2999 4.5476 -0.6342 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3000 3.9982 0.1691 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3001 2.5364 0.3629 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3002 2.0653 1.5342 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3003 1.6533 -0.7556 0.6495 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3004 0.2537 -0.6256 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3005 -0.1930 -0.0611 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3006 -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3007 -2.4164 0.0957 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3008 -3.6861 0.6623 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3009 -2.0258 -0.7175 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3010 -0.6777 -1.0451 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3011 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3012 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3013 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3014 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3015 4 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3016 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3017 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3018 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3019 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3020 9 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3021 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3022 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3023 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3024 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3025 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3026 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3027 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3028 8 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3029 18 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3030 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3031 > <reactant_uuid> (49) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3032 03c1c287-a901-400f-b7e1-144459420b54 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3033 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3034 > <source_uuid> (49) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3035 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3036 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3037 > <EmbedRMS> (49) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3038 0.0986456082602065 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3039 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3040 > <SourceMolNum> (49) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3041 25 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3042 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3043 > <ConformerNum> (49) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3044 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3045 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3046 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3047 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3048 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3049 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3050 18 19 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3051 4.3596 1.5956 -1.4661 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3052 4.8651 0.8090 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3053 6.2533 0.6402 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3054 6.7830 -0.1599 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3055 8.5196 -0.3648 0.9046 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3056 5.9299 -0.7983 1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3057 4.5476 -0.6342 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3058 3.9982 0.1691 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3059 2.5364 0.3629 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3060 2.0653 1.5342 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3061 1.6533 -0.7556 0.6495 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3062 0.2537 -0.6256 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3063 -0.1930 -0.0611 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3064 -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3065 -2.4164 0.0957 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3066 -3.6861 0.6623 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3067 -2.0258 -0.7175 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3068 -0.6777 -1.0451 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3069 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3070 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3071 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3072 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3073 4 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3074 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3075 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3076 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3077 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3078 9 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3079 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3080 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3081 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3082 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3083 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3084 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3085 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3086 8 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3087 18 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3088 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3089 > <reactant_uuid> (50) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3090 03c1c287-a901-400f-b7e1-144459420b54 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3091 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3092 > <source_uuid> (50) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3093 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3094 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3095 > <EmbedRMS> (50) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3096 0.0986456082602065 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3097 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3098 > <SourceMolNum> (50) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3099 25 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3100 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3101 > <ConformerNum> (50) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3102 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3103 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3104 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3105 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3106 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3107 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3108 21 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3109 4.3804 2.0499 2.1143 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3110 4.8729 1.0128 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3111 6.2595 0.8106 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3112 6.7880 -0.2420 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3113 8.1754 -0.4466 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3114 8.6911 -1.5043 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3115 7.8293 -2.3635 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3116 6.4464 -2.1702 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3117 5.9164 -1.1117 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3118 4.5325 -0.9046 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3119 3.9978 0.1596 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3120 2.5356 0.3692 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3121 2.0602 1.5379 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3122 1.6555 -0.7525 0.6475 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3123 0.2548 -0.6262 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3124 -0.1953 -0.0603 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3125 -1.5115 0.3804 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3126 -2.4169 0.0933 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3127 -3.6829 0.6685 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3128 -2.0230 -0.7224 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3129 -0.6744 -1.0475 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3130 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3131 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3132 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3133 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3134 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3135 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3136 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3137 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3138 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3139 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3140 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3141 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3142 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3143 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3144 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3145 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3146 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3147 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3148 18 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3149 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3150 11 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3151 21 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3152 9 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3153 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3154 > <reactant_uuid> (51) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3155 9a7e48c5-08d9-4ebf-94c7-1cd7d588e3a0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3156 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3157 > <source_uuid> (51) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3158 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3159 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3160 > <EmbedRMS> (51) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3161 0.10093155777937009 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3162 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3163 > <SourceMolNum> (51) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3164 26 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3165 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3166 > <ConformerNum> (51) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3167 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3168 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3169 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3170 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3171 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3172 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3173 21 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3174 4.3804 2.0499 2.1143 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3175 4.8729 1.0128 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3176 6.2595 0.8106 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3177 6.7880 -0.2420 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3178 8.1754 -0.4466 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3179 8.6911 -1.5043 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3180 7.8293 -2.3635 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3181 6.4464 -2.1702 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3182 5.9164 -1.1117 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3183 4.5325 -0.9046 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3184 3.9978 0.1596 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3185 2.5356 0.3692 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3186 2.0602 1.5379 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3187 1.6555 -0.7525 0.6475 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3188 0.2548 -0.6262 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3189 -0.1953 -0.0603 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3190 -1.5115 0.3804 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3191 -2.4169 0.0933 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3192 -3.6829 0.6685 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3193 -2.0230 -0.7224 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3194 -0.6744 -1.0475 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3195 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3196 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3197 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3198 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3199 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3200 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3201 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3202 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3203 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3204 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3205 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3206 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3207 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3208 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3209 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3210 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3211 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3212 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3213 18 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3214 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3215 11 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3216 21 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3217 9 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3218 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3219 > <reactant_uuid> (52) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3220 9a7e48c5-08d9-4ebf-94c7-1cd7d588e3a0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3221 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3222 > <source_uuid> (52) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3223 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3224 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3225 > <EmbedRMS> (52) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3226 0.10093155777937009 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3227 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3228 > <SourceMolNum> (52) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3229 26 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3230 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3231 > <ConformerNum> (52) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3232 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3233 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3234 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3235 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3236 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3237 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3238 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3239 3.3034 1.3323 -2.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3240 4.3798 1.6366 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3241 5.2889 3.0143 -2.1073 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3242 4.8774 0.8312 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3243 6.2671 0.6783 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3244 6.7819 -0.1198 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3245 5.9204 -0.7758 1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3246 4.5398 -0.6306 1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3247 3.9998 0.1702 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3248 2.5363 0.3630 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3249 2.0650 1.5343 0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3250 1.6534 -0.7561 0.6467 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3251 0.2536 -0.6254 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3252 -0.1961 -0.0597 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3253 -1.5121 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3254 -2.4175 0.0936 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3255 -3.6835 0.6686 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3256 -2.0237 -0.7222 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3257 -0.6752 -1.0473 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3258 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3259 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3260 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3261 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3262 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3263 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3264 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3265 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3266 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3267 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3268 10 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3269 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3270 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3271 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3272 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3273 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3274 16 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3275 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3276 9 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3277 19 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3278 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3279 > <reactant_uuid> (53) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3280 1bda08d2-8768-4747-8d24-fdddef3a8bf1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3281 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3282 > <source_uuid> (53) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3283 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3284 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3285 > <EmbedRMS> (53) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3286 0.09949803511476528 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3287 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3288 > <SourceMolNum> (53) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3289 27 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3290 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3291 > <ConformerNum> (53) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3292 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3293 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3294 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3295 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3296 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3297 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3298 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3299 3.3034 1.3323 -2.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3300 4.3798 1.6366 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3301 5.2889 3.0143 -2.1073 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3302 4.8774 0.8312 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3303 6.2671 0.6783 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3304 6.7819 -0.1198 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3305 5.9204 -0.7758 1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3306 4.5398 -0.6306 1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3307 3.9998 0.1702 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3308 2.5363 0.3630 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3309 2.0650 1.5343 0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3310 1.6534 -0.7561 0.6467 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3311 0.2536 -0.6254 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3312 -0.1961 -0.0597 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3313 -1.5121 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3314 -2.4175 0.0936 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3315 -3.6835 0.6686 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3316 -2.0237 -0.7222 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3317 -0.6752 -1.0473 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3318 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3319 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3320 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3321 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3322 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3323 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3324 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3325 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3326 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3327 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3328 10 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3329 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3330 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3331 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3332 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3333 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3334 16 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3335 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3336 9 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3337 19 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3338 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3339 > <reactant_uuid> (54) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3340 1bda08d2-8768-4747-8d24-fdddef3a8bf1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3341 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3342 > <source_uuid> (54) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3343 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3344 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3345 > <EmbedRMS> (54) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3346 0.09949803511476528 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3347 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3348 > <SourceMolNum> (54) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3349 27 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3350 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3351 > <ConformerNum> (54) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3352 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3353 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3354 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3355 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3356 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3357 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3358 20 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3359 7.6548 3.3378 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3360 7.2972 2.4235 1.2767 S 0 0 0 0 0 6 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3361 6.6188 3.3225 2.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3362 8.5799 1.9203 1.8774 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3363 6.2452 1.0666 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3364 6.7934 -0.1859 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3365 5.9584 -1.2555 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3366 4.5722 -1.0826 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3367 4.0035 0.1683 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3368 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3369 2.0602 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3370 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3371 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3372 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3373 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3374 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3375 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3376 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3377 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3378 4.8549 1.2436 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3379 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3380 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3381 2 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3382 2 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3383 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3384 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3385 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3386 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3387 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3388 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3389 10 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3390 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3391 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3392 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3393 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3394 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3395 16 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3396 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3397 9 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3398 20 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3399 19 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3400 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3401 > <reactant_uuid> (55) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3402 04cfe3a5-fed6-44c6-a11e-7f1f1b0b9462 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3403 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3404 > <source_uuid> (55) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3405 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3406 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3407 > <EmbedRMS> (55) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3408 0.09909247956377974 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3409 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3410 > <SourceMolNum> (55) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3411 28 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3412 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3413 > <ConformerNum> (55) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3414 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3415 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3416 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3417 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3418 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3419 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3420 20 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3421 7.6548 3.3378 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3422 7.2972 2.4235 1.2767 S 0 0 0 0 0 6 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3423 6.6188 3.3225 2.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3424 8.5799 1.9203 1.8774 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3425 6.2452 1.0666 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3426 6.7934 -0.1859 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3427 5.9584 -1.2555 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3428 4.5722 -1.0826 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3429 4.0035 0.1683 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3430 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3431 2.0602 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3432 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3433 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3434 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3435 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3436 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3437 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3438 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3439 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3440 4.8549 1.2436 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3441 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3442 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3443 2 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3444 2 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3445 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3446 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3447 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3448 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3449 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3450 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3451 10 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3452 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3453 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3454 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3455 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3456 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3457 16 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3458 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3459 9 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3460 20 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3461 19 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3462 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3463 > <reactant_uuid> (56) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3464 04cfe3a5-fed6-44c6-a11e-7f1f1b0b9462 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3465 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3466 > <source_uuid> (56) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3467 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3468 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3469 > <EmbedRMS> (56) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3470 0.09909247956377974 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3471 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3472 > <SourceMolNum> (56) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3473 28 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3474 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3475 > <ConformerNum> (56) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3476 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3477 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3478 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3479 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3480 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3481 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3482 18 19 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3483 2.0605 1.5337 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3484 2.5371 0.3641 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3485 1.6533 -0.7537 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3486 0.2537 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3487 -0.1920 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3488 -1.5069 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3489 -2.4163 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3490 -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3491 -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3492 -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3493 4.0033 0.1678 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3494 4.8547 1.2433 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3495 6.2411 1.0642 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3496 7.0509 2.1057 1.1952 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3497 6.7935 -0.1856 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3498 5.9608 -1.2591 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3499 6.6575 -2.8245 -0.1107 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3500 4.5726 -1.0845 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3501 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3502 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3503 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3504 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3505 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3506 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3507 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3508 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3509 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3510 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3511 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3512 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3513 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3514 13 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3515 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3516 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3517 16 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3518 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3519 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3520 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3521 > <reactant_uuid> (57) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3522 be720833-54c6-469a-bb5f-7c671691e9a8 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3523 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3524 > <source_uuid> (57) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3525 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3526 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3527 > <EmbedRMS> (57) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3528 0.09855719594194774 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3529 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3530 > <SourceMolNum> (57) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3531 29 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3532 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3533 > <ConformerNum> (57) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3534 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3535 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3536 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3537 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3538 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3539 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3540 18 19 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3541 2.0605 1.5337 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3542 2.5371 0.3641 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3543 1.6533 -0.7537 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3544 0.2537 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3545 -0.1920 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3546 -1.5069 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3547 -2.4163 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3548 -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3549 -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3550 -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3551 4.0033 0.1678 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3552 4.8547 1.2433 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3553 6.2411 1.0642 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3554 7.0509 2.1057 1.1952 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3555 6.7935 -0.1856 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3556 5.9608 -1.2591 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3557 6.6575 -2.8245 -0.1107 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3558 4.5726 -1.0845 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3559 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3560 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3561 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3562 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3563 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3564 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3565 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3566 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3567 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3568 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3569 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3570 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3571 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3572 13 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3573 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3574 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3575 16 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3576 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3577 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3578 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3579 > <reactant_uuid> (58) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3580 be720833-54c6-469a-bb5f-7c671691e9a8 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3581 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3582 > <source_uuid> (58) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3583 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3584 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3585 > <EmbedRMS> (58) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3586 0.09855719594194774 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3587 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3588 > <SourceMolNum> (58) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3589 29 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3590 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3591 > <ConformerNum> (58) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3592 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3593 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3594 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3595 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3596 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3597 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3598 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3599 6.6417 2.9557 -1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3600 7.0825 1.8398 -0.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3601 6.2294 0.9525 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3602 6.8035 -0.1007 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3603 5.9998 -1.0192 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3604 6.6311 -2.1114 2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3605 4.6058 -0.8656 1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3606 4.0069 0.1783 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3607 2.5388 0.3588 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3608 2.0622 1.5282 0.4712 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3609 1.6514 -0.7605 0.6474 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3610 0.2525 -0.6239 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3611 -0.1938 -0.0603 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3612 -1.5086 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3613 -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3614 -3.6869 0.6626 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3615 -2.0266 -0.7168 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3616 -0.6787 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3617 4.8286 1.0885 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3618 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3619 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3620 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3621 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3622 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3623 5 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3624 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3625 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3626 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3627 9 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3628 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3629 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3630 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3631 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3632 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3633 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3634 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3635 8 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3636 19 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3637 18 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3638 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3639 > <reactant_uuid> (59) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3640 b187b254-8cdd-4798-80e0-d32a4a9a965e |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3641 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3642 > <source_uuid> (59) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3643 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3644 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3645 > <EmbedRMS> (59) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3646 0.101923397298615 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3647 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3648 > <SourceMolNum> (59) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3649 30 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3650 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3651 > <ConformerNum> (59) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3652 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3653 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3654 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3655 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3656 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3657 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3658 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3659 6.6417 2.9557 -1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3660 7.0825 1.8398 -0.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3661 6.2294 0.9525 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3662 6.8035 -0.1007 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3663 5.9998 -1.0192 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3664 6.6311 -2.1114 2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3665 4.6058 -0.8656 1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3666 4.0069 0.1783 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3667 2.5388 0.3588 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3668 2.0622 1.5282 0.4712 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3669 1.6514 -0.7605 0.6474 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3670 0.2525 -0.6239 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3671 -0.1938 -0.0603 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3672 -1.5086 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3673 -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3674 -3.6869 0.6626 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3675 -2.0266 -0.7168 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3676 -0.6787 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3677 4.8286 1.0885 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3678 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3679 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3680 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3681 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3682 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3683 5 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3684 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3685 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3686 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3687 9 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3688 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3689 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3690 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3691 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3692 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3693 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3694 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3695 8 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3696 19 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3697 18 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3698 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3699 > <reactant_uuid> (60) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3700 b187b254-8cdd-4798-80e0-d32a4a9a965e |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3701 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3702 > <source_uuid> (60) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3703 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3704 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3705 > <EmbedRMS> (60) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3706 0.101923397298615 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3707 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3708 > <SourceMolNum> (60) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3709 30 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3710 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3711 > <ConformerNum> (60) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3712 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3713 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3714 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3715 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3716 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3717 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3718 20 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3719 9.1441 0.5525 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3720 8.2078 -0.2845 0.6107 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3721 6.8154 -0.1079 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3722 6.2136 0.9409 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3723 4.8255 1.0829 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3724 4.0068 0.1785 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3725 2.5388 0.3587 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3726 2.0624 1.5282 0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3727 1.6513 -0.7607 0.6471 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3728 0.2525 -0.6238 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3729 -0.1939 -0.0602 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3730 -1.5087 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3731 -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3732 -3.6869 0.6626 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3733 -2.0266 -0.7168 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3734 -0.6786 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3735 4.6091 -0.8615 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3736 6.0106 -1.0104 1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3737 6.6417 -2.0401 2.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3738 5.9599 -3.0305 2.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3739 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3740 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3741 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3742 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3743 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3744 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3745 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3746 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3747 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3748 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3749 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3750 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3751 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3752 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3753 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3754 6 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3755 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3756 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3757 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3758 18 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3759 16 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3760 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3761 > <reactant_uuid> (61) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3762 84080cb2-47c0-45d1-b6b3-75c35dfa640b |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3763 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3764 > <source_uuid> (61) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3765 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3766 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3767 > <EmbedRMS> (61) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3768 0.10198732223902078 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3769 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3770 > <SourceMolNum> (61) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3771 31 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3772 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3773 > <ConformerNum> (61) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3774 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3775 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3776 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3777 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3778 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3779 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3780 20 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3781 9.1441 0.5525 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3782 8.2078 -0.2845 0.6107 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3783 6.8154 -0.1079 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3784 6.2136 0.9409 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3785 4.8255 1.0829 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3786 4.0068 0.1785 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3787 2.5388 0.3587 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3788 2.0624 1.5282 0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3789 1.6513 -0.7607 0.6471 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3790 0.2525 -0.6238 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3791 -0.1939 -0.0602 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3792 -1.5087 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3793 -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3794 -3.6869 0.6626 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3795 -2.0266 -0.7168 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3796 -0.6786 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3797 4.6091 -0.8615 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3798 6.0106 -1.0104 1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3799 6.6417 -2.0401 2.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3800 5.9599 -3.0305 2.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3801 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3802 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3803 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3804 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3805 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3806 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3807 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3808 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3809 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3810 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3811 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3812 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3813 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3814 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3815 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3816 6 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3817 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3818 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3819 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3820 18 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3821 16 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3822 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3823 > <reactant_uuid> (62) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3824 84080cb2-47c0-45d1-b6b3-75c35dfa640b |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3825 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3826 > <source_uuid> (62) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3827 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3828 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3829 > <EmbedRMS> (62) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3830 0.10198732223902078 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3831 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3832 > <SourceMolNum> (62) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3833 31 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3834 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3835 > <ConformerNum> (62) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3836 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3837 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3838 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3839 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3840 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3841 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3842 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3843 8.3153 -0.3435 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3844 6.8207 -0.1312 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3845 5.9930 -1.0160 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3846 6.6548 -2.3316 2.2543 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3847 4.6039 -0.8591 1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3848 4.0070 0.1784 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3849 2.5389 0.3593 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3850 2.0620 1.5286 0.4713 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3851 1.6518 -0.7604 0.6449 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3852 0.2526 -0.6237 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3853 -0.1966 -0.0587 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3854 -1.5127 0.3815 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3855 -2.4182 0.0941 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3856 -3.6842 0.6689 0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3857 -2.0245 -0.7217 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3858 -0.6761 -1.0464 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3859 4.8295 1.0902 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3860 6.2285 0.9625 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3861 7.0275 1.9568 -0.7879 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3862 6.6053 2.5093 -1.8249 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3863 8.1604 2.4547 -0.1864 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3864 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3865 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3866 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3867 3 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3868 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3869 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3870 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3871 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3872 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3873 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3874 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3875 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3876 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3877 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3878 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3879 6 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3880 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3881 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3882 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3883 19 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3884 18 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3885 16 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3886 M CHG 2 19 1 21 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3887 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3888 > <reactant_uuid> (63) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3889 f5b33b09-d3da-4354-9b02-5b5afc0d58e9 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3890 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3891 > <source_uuid> (63) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3892 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3893 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3894 > <EmbedRMS> (63) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3895 0.10239683374810403 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3896 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3897 > <SourceMolNum> (63) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3898 32 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3899 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3900 > <ConformerNum> (63) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3901 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3902 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3903 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3904 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3905 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3906 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3907 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3908 8.3153 -0.3435 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3909 6.8207 -0.1312 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3910 5.9930 -1.0160 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3911 6.6548 -2.3316 2.2543 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3912 4.6039 -0.8591 1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3913 4.0070 0.1784 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3914 2.5389 0.3593 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3915 2.0620 1.5286 0.4713 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3916 1.6518 -0.7604 0.6449 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3917 0.2526 -0.6237 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3918 -0.1966 -0.0587 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3919 -1.5127 0.3815 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3920 -2.4182 0.0941 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3921 -3.6842 0.6689 0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3922 -2.0245 -0.7217 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3923 -0.6761 -1.0464 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3924 4.8295 1.0902 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3925 6.2285 0.9625 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3926 7.0275 1.9568 -0.7879 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3927 6.6053 2.5093 -1.8249 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3928 8.1604 2.4547 -0.1864 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3929 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3930 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3931 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3932 3 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3933 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3934 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3935 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3936 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3937 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3938 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3939 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3940 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3941 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3942 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3943 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3944 6 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3945 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3946 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3947 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3948 19 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3949 18 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3950 16 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3951 M CHG 2 19 1 21 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3952 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3953 > <reactant_uuid> (64) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3954 f5b33b09-d3da-4354-9b02-5b5afc0d58e9 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3955 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3956 > <source_uuid> (64) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3957 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3958 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3959 > <EmbedRMS> (64) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3960 0.10239683374810403 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3961 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3962 > <SourceMolNum> (64) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3963 32 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3964 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3965 > <ConformerNum> (64) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3966 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3967 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3968 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3969 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3970 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3971 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3972 20 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3973 2.0601 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3974 2.5372 0.3645 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3975 1.6537 -0.7537 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3976 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3977 -0.1949 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3978 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3979 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3980 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3981 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3982 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3983 4.0038 0.1682 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3984 4.5703 -1.0791 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3985 5.9541 -1.2537 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3986 6.7995 -0.1916 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3987 8.5355 -0.4754 0.5234 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3988 6.2514 1.0719 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3989 7.0872 2.1867 1.2664 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3990 6.7000 3.3554 1.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3991 8.2452 1.9937 1.9833 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3992 4.8545 1.2396 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3993 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3994 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3995 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3996 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3997 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3998 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
3999 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4000 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4001 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4002 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4003 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4004 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4005 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4006 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4007 14 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4008 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4009 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4010 17 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4011 16 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4012 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4013 20 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4014 M CHG 2 17 1 19 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4015 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4016 > <reactant_uuid> (65) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4017 f8851b20-4f97-4a1c-a06e-129986c791fc |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4018 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4019 > <source_uuid> (65) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4020 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4021 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4022 > <EmbedRMS> (65) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4023 0.09910774864285887 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4024 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4025 > <SourceMolNum> (65) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4026 33 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4027 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4028 > <ConformerNum> (65) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4029 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4030 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4031 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4032 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4033 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4034 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4035 20 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4036 2.0601 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4037 2.5372 0.3645 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4038 1.6537 -0.7537 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4039 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4040 -0.1949 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4041 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4042 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4043 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4044 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4045 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4046 4.0038 0.1682 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4047 4.5703 -1.0791 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4048 5.9541 -1.2537 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4049 6.7995 -0.1916 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4050 8.5355 -0.4754 0.5234 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4051 6.2514 1.0719 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4052 7.0872 2.1867 1.2664 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4053 6.7000 3.3554 1.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4054 8.2452 1.9937 1.9833 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4055 4.8545 1.2396 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4056 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4057 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4058 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4059 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4060 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4061 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4062 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4063 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4064 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4065 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4066 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4067 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4068 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4069 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4070 14 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4071 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4072 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4073 17 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4074 16 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4075 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4076 20 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4077 M CHG 2 17 1 19 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4078 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4079 > <reactant_uuid> (66) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4080 f8851b20-4f97-4a1c-a06e-129986c791fc |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4081 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4082 > <source_uuid> (66) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4083 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4084 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4085 > <EmbedRMS> (66) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4086 0.09910774864285887 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4087 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4088 > <SourceMolNum> (66) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4089 33 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4090 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4091 > <ConformerNum> (66) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4092 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4093 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4094 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4095 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4096 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4097 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4098 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4099 5.2966 3.7044 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4100 4.4476 2.5647 0.6953 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4101 4.9187 1.2456 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4102 6.2999 0.9839 0.6402 C 0 0 0 0 0 3 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4103 6.7804 -0.3233 0.5691 C 0 0 0 0 0 3 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4104 5.8859 -1.3876 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4105 6.3492 -2.6583 0.4071 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4106 4.5124 -1.1434 0.4582 C 0 0 0 0 0 3 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4107 4.0070 0.1647 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4108 2.5381 0.3669 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4109 2.0554 1.5332 0.4773 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4110 1.6540 -0.7533 0.6516 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4111 0.2538 -0.6256 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4112 -0.1952 -0.0601 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4113 -1.5114 0.3806 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4114 -2.4175 0.0937 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4115 -3.6833 0.6691 0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4116 -2.0245 -0.7221 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4117 -0.6763 -1.0471 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4118 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4119 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4120 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4121 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4122 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4123 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4124 6 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4125 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4126 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4127 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4128 10 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4129 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4130 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4131 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4132 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4133 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4134 16 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4135 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4136 9 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4137 19 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4138 M CHG 3 4 -1 5 -1 8 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4139 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4140 > <reactant_uuid> (67) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4141 fe7d70a3-8bf3-4653-bf7a-b199ad5ae2ef |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4142 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4143 > <source_uuid> (67) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4144 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4145 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4146 > <EmbedRMS> (67) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4147 0.09998832910909582 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4148 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4149 > <SourceMolNum> (67) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4150 34 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4151 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4152 > <ConformerNum> (67) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4153 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4154 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4155 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4156 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4157 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4158 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4159 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4160 5.2966 3.7044 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4161 4.4476 2.5647 0.6953 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4162 4.9187 1.2456 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4163 6.2999 0.9839 0.6402 C 0 0 0 0 0 3 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4164 6.7804 -0.3233 0.5691 C 0 0 0 0 0 3 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4165 5.8859 -1.3876 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4166 6.3492 -2.6583 0.4071 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4167 4.5124 -1.1434 0.4582 C 0 0 0 0 0 3 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4168 4.0070 0.1647 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4169 2.5381 0.3669 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4170 2.0554 1.5332 0.4773 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4171 1.6540 -0.7533 0.6516 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4172 0.2538 -0.6256 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4173 -0.1952 -0.0601 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4174 -1.5114 0.3806 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4175 -2.4175 0.0937 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4176 -3.6833 0.6691 0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4177 -2.0245 -0.7221 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4178 -0.6763 -1.0471 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4179 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4180 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4181 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4182 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4183 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4184 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4185 6 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4186 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4187 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4188 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4189 10 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4190 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4191 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4192 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4193 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4194 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4195 16 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4196 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4197 9 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4198 19 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4199 M CHG 3 4 -1 5 -1 8 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4200 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4201 > <reactant_uuid> (68) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4202 fe7d70a3-8bf3-4653-bf7a-b199ad5ae2ef |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4203 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4204 > <source_uuid> (68) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4205 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4206 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4207 > <EmbedRMS> (68) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4208 0.09998832910909582 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4209 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4210 > <SourceMolNum> (68) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4211 34 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4212 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4213 > <ConformerNum> (68) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4214 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4215 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4216 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4217 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4218 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4219 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4220 18 19 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4221 2.0622 1.5350 0.4825 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4222 2.5366 0.3645 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4223 1.6538 -0.7523 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4224 0.2538 -0.6267 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4225 -0.1950 -0.0611 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4226 -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4227 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4228 -3.6831 0.6692 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4229 -2.0247 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4230 -0.6768 -1.0475 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4231 4.0018 0.1672 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4232 4.8171 1.1652 1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4233 6.2025 0.9981 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4234 6.7930 -0.1616 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4235 8.1377 -0.3216 0.7299 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4236 5.9996 -1.1537 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4237 4.6076 -0.9947 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4238 3.8361 -1.9772 -0.6148 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4239 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4240 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4241 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4242 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4243 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4244 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4245 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4246 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4247 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4248 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4249 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4250 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4251 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4252 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4253 14 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4254 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4255 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4256 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4257 17 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4258 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4259 > <reactant_uuid> (69) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4260 fb896516-870f-46e4-b84f-88e47be50ca8 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4261 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4262 > <source_uuid> (69) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4263 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4264 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4265 > <EmbedRMS> (69) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4266 0.0979816397913204 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4267 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4268 > <SourceMolNum> (69) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4269 35 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4270 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4271 > <ConformerNum> (69) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4272 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4273 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4274 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4275 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4276 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4277 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4278 18 19 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4279 2.0622 1.5350 0.4825 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4280 2.5366 0.3645 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4281 1.6538 -0.7523 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4282 0.2538 -0.6267 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4283 -0.1950 -0.0611 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4284 -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4285 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4286 -3.6831 0.6692 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4287 -2.0247 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4288 -0.6768 -1.0475 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4289 4.0018 0.1672 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4290 4.8171 1.1652 1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4291 6.2025 0.9981 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4292 6.7930 -0.1616 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4293 8.1377 -0.3216 0.7299 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4294 5.9996 -1.1537 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4295 4.6076 -0.9947 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4296 3.8361 -1.9772 -0.6148 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4297 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4298 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4299 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4300 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4301 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4302 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4303 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4304 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4305 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4306 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4307 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4308 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4309 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4310 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4311 14 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4312 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4313 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4314 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4315 17 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4316 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4317 > <reactant_uuid> (70) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4318 fb896516-870f-46e4-b84f-88e47be50ca8 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4319 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4320 > <source_uuid> (70) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4321 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4322 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4323 > <EmbedRMS> (70) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4324 0.0979816397913204 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4325 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4326 > <SourceMolNum> (70) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4327 35 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4328 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4329 > <ConformerNum> (70) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4330 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4331 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4332 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4333 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4334 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4335 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4336 19 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4337 2.0617 1.5272 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4338 2.5392 0.3580 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4339 1.6512 -0.7609 0.6482 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4340 0.2524 -0.6237 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4341 -0.1937 -0.0602 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4342 -1.5085 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4343 -2.4172 0.0963 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4344 -3.6869 0.6628 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4345 -2.0269 -0.7168 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4346 -0.6791 -1.0439 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4347 4.0079 0.1799 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4348 4.6172 -0.9097 1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4349 6.0163 -1.0566 1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4350 6.7828 -0.1027 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4351 8.1213 -0.0558 0.4778 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4352 8.3986 1.0499 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4353 7.2278 1.7080 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4354 6.2090 0.9538 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4355 4.8290 1.1327 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4356 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4357 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4358 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4359 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4360 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4361 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4362 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4363 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4364 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4365 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4366 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4367 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4368 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4369 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4370 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4371 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4372 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4373 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4374 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4375 19 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4376 18 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4377 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4378 > <reactant_uuid> (71) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4379 bc11a597-6f70-4bfa-bf50-2a9119c8debe |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4380 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4381 > <source_uuid> (71) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4382 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4383 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4384 > <EmbedRMS> (71) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4385 0.1021277962423547 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4386 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4387 > <SourceMolNum> (71) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4388 36 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4389 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4390 > <ConformerNum> (71) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4391 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4392 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4393 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4394 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4395 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4396 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4397 19 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4398 2.0617 1.5272 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4399 2.5392 0.3580 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4400 1.6512 -0.7609 0.6482 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4401 0.2524 -0.6237 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4402 -0.1937 -0.0602 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4403 -1.5085 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4404 -2.4172 0.0963 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4405 -3.6869 0.6628 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4406 -2.0269 -0.7168 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4407 -0.6791 -1.0439 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4408 4.0079 0.1799 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4409 4.6172 -0.9097 1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4410 6.0163 -1.0566 1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4411 6.7828 -0.1027 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4412 8.1213 -0.0558 0.4778 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4413 8.3986 1.0499 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4414 7.2278 1.7080 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4415 6.2090 0.9538 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4416 4.8290 1.1327 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4417 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4418 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4419 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4420 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4421 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4422 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4423 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4424 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4425 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4426 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4427 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4428 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4429 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4430 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4431 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4432 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4433 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4434 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4435 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4436 19 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4437 18 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4438 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4439 > <reactant_uuid> (72) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4440 bc11a597-6f70-4bfa-bf50-2a9119c8debe |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4441 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4442 > <source_uuid> (72) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4443 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4444 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4445 > <EmbedRMS> (72) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4446 0.1021277962423547 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4447 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4448 > <SourceMolNum> (72) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4449 36 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4450 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4451 > <ConformerNum> (72) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4452 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4453 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4454 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4455 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4456 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4457 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4458 20 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4459 2.0603 1.5339 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4460 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4461 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4462 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4463 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4464 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4465 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4466 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4467 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4468 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4469 4.0034 0.1684 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4470 4.8547 1.2440 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4471 6.2408 1.0660 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4472 6.7986 -0.1870 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4473 8.5449 -0.4052 0.6254 S 0 0 0 0 0 6 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4474 8.8772 -1.8192 1.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4475 9.1611 0.5274 1.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4476 9.3125 -0.0041 -1.2490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4477 5.9598 -1.2576 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4478 4.5732 -1.0830 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4479 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4480 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4481 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4482 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4483 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4484 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4485 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4486 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4487 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4488 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4489 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4490 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4491 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4492 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4493 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4494 15 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4495 15 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4496 14 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4497 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4498 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4499 20 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4500 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4501 > <reactant_uuid> (73) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4502 7f9b904a-3d95-485f-ac00-60e97058b12f |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4503 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4504 > <source_uuid> (73) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4505 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4506 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4507 > <EmbedRMS> (73) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4508 0.0990847973498852 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4509 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4510 > <SourceMolNum> (73) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4511 37 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4512 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4513 > <ConformerNum> (73) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4514 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4515 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4516 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4517 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4518 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4519 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4520 20 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4521 2.0603 1.5339 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4522 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4523 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4524 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4525 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4526 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4527 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4528 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4529 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4530 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4531 4.0034 0.1684 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4532 4.8547 1.2440 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4533 6.2408 1.0660 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4534 6.7986 -0.1870 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4535 8.5449 -0.4052 0.6254 S 0 0 0 0 0 6 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4536 8.8772 -1.8192 1.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4537 9.1611 0.5274 1.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4538 9.3125 -0.0041 -1.2490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4539 5.9598 -1.2576 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4540 4.5732 -1.0830 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4541 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4542 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4543 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4544 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4545 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4546 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4547 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4548 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4549 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4550 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4551 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4552 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4553 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4554 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4555 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4556 15 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4557 15 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4558 14 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4559 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4560 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4561 20 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4562 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4563 > <reactant_uuid> (74) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4564 7f9b904a-3d95-485f-ac00-60e97058b12f |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4565 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4566 > <source_uuid> (74) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4567 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4568 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4569 > <EmbedRMS> (74) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4570 0.0990847973498852 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4571 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4572 > <SourceMolNum> (74) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4573 37 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4574 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4575 > <ConformerNum> (74) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4576 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4577 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4578 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4579 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4580 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4581 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4582 24 25 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4583 9.5800 -0.8483 4.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4584 8.6452 -1.0250 3.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4585 7.2221 -0.5954 3.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4586 8.6494 -2.5202 2.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4587 9.1834 -0.1659 2.2884 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4588 8.5439 -0.4015 0.6775 S 0 0 0 0 0 6 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4589 8.9305 -1.7598 0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4590 9.1637 0.6235 -0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4591 6.7973 -0.1898 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4592 5.9583 -1.2607 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4593 4.5722 -1.0839 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4594 4.0031 0.1678 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4595 2.5371 0.3641 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4596 2.0605 1.5337 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4597 1.6533 -0.7537 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4598 0.2537 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4599 -0.1921 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4600 -1.5069 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4601 -2.4163 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4602 -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4603 -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4604 -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4605 4.8543 1.2422 0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4606 6.2396 1.0626 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4607 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4608 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4609 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4610 2 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4611 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4612 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4613 6 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4614 6 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4615 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4616 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4617 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4618 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4619 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4620 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4621 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4622 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4623 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4624 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4625 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4626 19 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4627 21 22 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4628 12 23 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4629 23 24 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4630 24 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4631 22 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4632 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4633 > <reactant_uuid> (75) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4634 42eeb9e1-3bcc-4e4b-a20d-7726203afd4c |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4635 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4636 > <source_uuid> (75) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4637 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4638 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4639 > <EmbedRMS> (75) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4640 0.0985303108898699 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4641 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4642 > <SourceMolNum> (75) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4643 38 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4644 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4645 > <ConformerNum> (75) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4646 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4647 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4648 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4649 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4650 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4651 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4652 24 25 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4653 9.5800 -0.8483 4.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4654 8.6452 -1.0250 3.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4655 7.2221 -0.5954 3.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4656 8.6494 -2.5202 2.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4657 9.1834 -0.1659 2.2884 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4658 8.5439 -0.4015 0.6775 S 0 0 0 0 0 6 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4659 8.9305 -1.7598 0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4660 9.1637 0.6235 -0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4661 6.7973 -0.1898 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4662 5.9583 -1.2607 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4663 4.5722 -1.0839 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4664 4.0031 0.1678 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4665 2.5371 0.3641 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4666 2.0605 1.5337 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4667 1.6533 -0.7537 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4668 0.2537 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4669 -0.1921 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4670 -1.5069 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4671 -2.4163 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4672 -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4673 -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4674 -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4675 4.8543 1.2422 0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4676 6.2396 1.0626 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4677 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4678 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4679 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4680 2 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4681 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4682 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4683 6 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4684 6 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4685 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4686 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4687 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4688 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4689 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4690 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4691 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4692 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4693 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4694 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4695 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4696 19 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4697 21 22 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4698 12 23 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4699 23 24 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4700 24 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4701 22 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4702 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4703 > <reactant_uuid> (76) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4704 42eeb9e1-3bcc-4e4b-a20d-7726203afd4c |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4705 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4706 > <source_uuid> (76) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4707 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4708 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4709 > <EmbedRMS> (76) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4710 0.0985303108898699 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4711 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4712 > <SourceMolNum> (76) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4713 38 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4714 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4715 > <ConformerNum> (76) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4716 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4717 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4718 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4719 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4720 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4721 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4722 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4723 10.5348 -0.1235 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4724 9.1250 0.3313 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4725 8.1935 -0.3227 0.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4726 6.8040 -0.1330 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4727 6.1934 0.7437 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4728 4.8049 0.8986 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4729 3.9999 0.1739 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4730 2.5376 0.3608 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4731 2.0656 1.5315 0.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4732 1.6526 -0.7593 0.6441 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4733 0.2532 -0.6242 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4734 -0.1941 -0.0607 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4735 -1.5088 0.3809 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4736 -2.4168 0.0959 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4737 -3.6866 0.6621 0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4738 -2.0254 -0.7170 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4739 -0.6771 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4740 4.6126 -0.6882 1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4741 3.8787 -1.3389 2.4089 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4742 6.0040 -0.8407 1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4743 6.5823 -1.6722 2.3810 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4744 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4745 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4746 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4747 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4748 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4749 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4750 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4751 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4752 8 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4753 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4754 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4755 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4756 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4757 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4758 14 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4759 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4760 7 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4761 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4762 18 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4763 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4764 20 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4765 17 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4766 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4767 > <reactant_uuid> (77) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4768 9f5c0b5e-824c-479a-9530-6959a9186538 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4769 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4770 > <source_uuid> (77) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4771 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4772 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4773 > <EmbedRMS> (77) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4774 0.10171340329515388 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4775 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4776 > <SourceMolNum> (77) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4777 39 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4778 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4779 > <ConformerNum> (77) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4780 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4781 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4782 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4783 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4784 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4785 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4786 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4787 10.5348 -0.1235 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4788 9.1250 0.3313 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4789 8.1935 -0.3227 0.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4790 6.8040 -0.1330 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4791 6.1934 0.7437 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4792 4.8049 0.8986 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4793 3.9999 0.1739 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4794 2.5376 0.3608 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4795 2.0656 1.5315 0.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4796 1.6526 -0.7593 0.6441 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4797 0.2532 -0.6242 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4798 -0.1941 -0.0607 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4799 -1.5088 0.3809 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4800 -2.4168 0.0959 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4801 -3.6866 0.6621 0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4802 -2.0254 -0.7170 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4803 -0.6771 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4804 4.6126 -0.6882 1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4805 3.8787 -1.3389 2.4089 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4806 6.0040 -0.8407 1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4807 6.5823 -1.6722 2.3810 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4808 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4809 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4810 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4811 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4812 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4813 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4814 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4815 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4816 8 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4817 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4818 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4819 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4820 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4821 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4822 14 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4823 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4824 7 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4825 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4826 18 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4827 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4828 20 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4829 17 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4830 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4831 > <reactant_uuid> (78) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4832 9f5c0b5e-824c-479a-9530-6959a9186538 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4833 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4834 > <source_uuid> (78) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4835 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4836 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4837 > <EmbedRMS> (78) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4838 0.10171340329515388 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4839 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4840 > <SourceMolNum> (78) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4841 39 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4842 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4843 > <ConformerNum> (78) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4844 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4845 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4846 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4847 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4848 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4849 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4850 18 19 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4851 2.0619 1.5279 0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4852 2.5391 0.3587 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4853 1.6516 -0.7607 0.6454 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4854 0.2525 -0.6236 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4855 -0.1966 -0.0586 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4856 -1.5127 0.3815 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4857 -2.4182 0.0941 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4858 -3.6842 0.6690 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4859 -2.0247 -0.7216 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4860 -0.6764 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4861 4.0077 0.1796 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4862 4.6112 -0.8814 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4863 6.0065 -1.0205 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4864 6.6067 -2.0686 1.9509 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4865 6.8073 -0.0996 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4866 6.2241 0.9655 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4867 7.0375 1.8782 -0.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4868 4.8298 1.1066 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4869 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4870 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4871 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4872 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4873 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4874 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4875 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4876 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4877 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4878 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4879 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4880 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4881 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4882 13 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4883 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4884 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4885 16 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4886 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4887 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4888 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4889 > <reactant_uuid> (79) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4890 2b258198-d16e-4c9a-90c4-9a3182398b69 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4891 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4892 > <source_uuid> (79) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4893 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4894 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4895 > <EmbedRMS> (79) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4896 0.10253672829506459 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4897 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4898 > <SourceMolNum> (79) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4899 40 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4900 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4901 > <ConformerNum> (79) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4902 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4903 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4904 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4905 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4906 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4907 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4908 18 19 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4909 2.0619 1.5279 0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4910 2.5391 0.3587 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4911 1.6516 -0.7607 0.6454 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4912 0.2525 -0.6236 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4913 -0.1966 -0.0586 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4914 -1.5127 0.3815 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4915 -2.4182 0.0941 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4916 -3.6842 0.6690 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4917 -2.0247 -0.7216 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4918 -0.6764 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4919 4.0077 0.1796 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4920 4.6112 -0.8814 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4921 6.0065 -1.0205 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4922 6.6067 -2.0686 1.9509 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4923 6.8073 -0.0996 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4924 6.2241 0.9655 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4925 7.0375 1.8782 -0.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4926 4.8298 1.1066 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4927 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4928 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4929 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4930 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4931 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4932 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4933 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4934 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4935 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4936 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4937 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4938 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4939 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4940 13 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4941 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4942 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4943 16 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4944 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4945 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4946 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4947 > <reactant_uuid> (80) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4948 2b258198-d16e-4c9a-90c4-9a3182398b69 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4949 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4950 > <source_uuid> (80) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4951 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4952 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4953 > <EmbedRMS> (80) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4954 0.10253672829506459 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4955 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4956 > <SourceMolNum> (80) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4957 40 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4958 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4959 > <ConformerNum> (80) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4960 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4961 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4962 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4963 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4964 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4965 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4966 20 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4967 2.6291 2.0263 -3.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4968 3.1539 1.3016 -2.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4969 4.3841 1.6093 -1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4970 5.0959 2.5371 -1.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4971 4.8769 0.8216 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4972 6.2671 0.6813 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4973 6.7819 -0.1034 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4974 5.9198 -0.7560 1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4975 4.5390 -0.6183 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4976 3.9990 0.1698 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4977 2.5361 0.3627 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4978 2.0652 1.5342 0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4979 1.6532 -0.7561 0.6487 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4980 0.2536 -0.6257 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4981 -0.1934 -0.0620 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4982 -1.5079 0.3805 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4983 -2.4163 0.0959 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4984 -3.6861 0.6625 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4985 -2.0257 -0.7172 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4986 -0.6776 -1.0447 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4987 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4988 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4989 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4990 3 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4991 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4992 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4993 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4994 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4995 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4996 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4997 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4998 11 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
4999 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5000 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5001 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5002 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5003 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5004 17 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5005 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5006 10 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5007 20 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5008 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5009 > <reactant_uuid> (81) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5010 748a2c9d-4b3d-43b6-bbbd-58c08160a76c |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5011 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5012 > <source_uuid> (81) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5013 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5014 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5015 > <EmbedRMS> (81) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5016 0.09869539631238078 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5017 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5018 > <SourceMolNum> (81) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5019 41 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5020 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5021 > <ConformerNum> (81) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5022 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5023 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5024 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5025 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5026 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5027 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5028 20 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5029 2.6291 2.0263 -3.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5030 3.1539 1.3016 -2.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5031 4.3841 1.6093 -1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5032 5.0959 2.5371 -1.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5033 4.8769 0.8216 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5034 6.2671 0.6813 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5035 6.7819 -0.1034 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5036 5.9198 -0.7560 1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5037 4.5390 -0.6183 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5038 3.9990 0.1698 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5039 2.5361 0.3627 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5040 2.0652 1.5342 0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5041 1.6532 -0.7561 0.6487 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5042 0.2536 -0.6257 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5043 -0.1934 -0.0620 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5044 -1.5079 0.3805 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5045 -2.4163 0.0959 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5046 -3.6861 0.6625 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5047 -2.0257 -0.7172 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5048 -0.6776 -1.0447 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5049 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5050 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5051 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5052 3 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5053 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5054 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5055 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5056 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5057 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5058 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5059 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5060 11 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5061 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5062 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5063 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5064 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5065 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5066 17 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5067 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5068 10 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5069 20 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5070 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5071 > <reactant_uuid> (82) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5072 748a2c9d-4b3d-43b6-bbbd-58c08160a76c |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5073 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5074 > <source_uuid> (82) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5075 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5076 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5077 > <EmbedRMS> (82) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5078 0.09869539631238078 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5079 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5080 > <SourceMolNum> (82) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5081 41 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5082 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5083 > <ConformerNum> (82) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5084 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5085 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5086 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5087 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5088 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5089 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5090 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5091 2.0636 1.5370 0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5092 2.5358 0.3661 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5093 1.6543 -0.7510 0.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5094 0.2541 -0.6266 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5095 -0.1951 -0.0612 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5096 -1.5112 0.3799 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5097 -2.4171 0.0933 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5098 -3.6829 0.6689 0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5099 -2.0240 -0.7225 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5100 -0.6758 -1.0477 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5101 3.9984 0.1637 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5102 4.7913 1.0175 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5103 4.2256 2.0152 2.0582 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5104 6.1739 0.8309 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5105 6.7831 -0.1988 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5106 6.0146 -1.0447 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5107 6.6262 -2.0297 -0.8167 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5108 4.6254 -0.8702 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5109 3.7179 -1.9155 -1.2899 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5110 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5111 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5112 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5113 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5114 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5115 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5116 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5117 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5118 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5119 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5120 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5121 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5122 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5123 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5124 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5125 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5126 16 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5127 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5128 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5129 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5130 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5131 > <reactant_uuid> (83) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5132 2a5021ac-a19b-4b1f-96c4-4f0753b9239e |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5133 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5134 > <source_uuid> (83) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5135 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5136 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5137 > <EmbedRMS> (83) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5138 0.09748061606270329 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5139 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5140 > <SourceMolNum> (83) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5141 42 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5142 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5143 > <ConformerNum> (83) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5144 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5145 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5146 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5147 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5148 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5149 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5150 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5151 2.0636 1.5370 0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5152 2.5358 0.3661 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5153 1.6543 -0.7510 0.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5154 0.2541 -0.6266 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5155 -0.1951 -0.0612 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5156 -1.5112 0.3799 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5157 -2.4171 0.0933 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5158 -3.6829 0.6689 0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5159 -2.0240 -0.7225 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5160 -0.6758 -1.0477 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5161 3.9984 0.1637 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5162 4.7913 1.0175 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5163 4.2256 2.0152 2.0582 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5164 6.1739 0.8309 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5165 6.7831 -0.1988 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5166 6.0146 -1.0447 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5167 6.6262 -2.0297 -0.8167 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5168 4.6254 -0.8702 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5169 3.7179 -1.9155 -1.2899 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5170 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5171 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5172 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5173 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5174 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5175 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5176 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5177 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5178 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5179 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5180 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5181 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5182 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5183 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5184 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5185 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5186 16 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5187 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5188 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5189 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5190 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5191 > <reactant_uuid> (84) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5192 2a5021ac-a19b-4b1f-96c4-4f0753b9239e |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5193 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5194 > <source_uuid> (84) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5195 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5196 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5197 > <EmbedRMS> (84) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5198 0.09748061606270329 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5199 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5200 > <SourceMolNum> (84) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5201 42 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5202 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5203 > <ConformerNum> (84) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5204 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5205 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5206 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5207 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5208 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5209 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5210 21 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5211 2.0604 1.5336 0.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5212 2.5371 0.3644 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5213 1.6536 -0.7536 0.6557 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5214 0.2539 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5215 -0.1920 -0.0623 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5216 -1.5069 0.3802 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5217 -2.4162 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5218 -3.6858 0.6630 0.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5219 -2.0268 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5220 -0.6792 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5221 4.0020 0.1673 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5222 4.5906 -1.0916 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5223 5.9930 -1.2530 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5224 6.8273 -0.1629 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5225 6.2248 1.0647 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5226 4.8749 1.2272 0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5227 4.5720 2.5457 1.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5228 5.8012 3.2481 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5229 5.8353 3.7551 2.6160 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5230 5.9469 4.2653 0.4061 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5231 6.8311 2.2672 1.1561 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5232 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5233 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5234 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5235 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5236 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5237 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5238 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5239 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5240 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5241 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5242 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5243 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5244 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5245 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5246 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5247 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5248 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5249 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5250 18 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5251 18 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5252 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5253 16 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5254 21 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5255 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5256 > <reactant_uuid> (85) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5257 a276e2d6-08f5-48bf-969d-d2ae50edcd6f |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5258 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5259 > <source_uuid> (85) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5260 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5261 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5262 > <EmbedRMS> (85) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5263 0.09864699027416803 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5264 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5265 > <SourceMolNum> (85) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5266 43 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5267 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5268 > <ConformerNum> (85) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5269 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5270 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5271 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5272 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5273 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5274 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5275 21 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5276 2.0604 1.5336 0.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5277 2.5371 0.3644 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5278 1.6536 -0.7536 0.6557 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5279 0.2539 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5280 -0.1920 -0.0623 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5281 -1.5069 0.3802 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5282 -2.4162 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5283 -3.6858 0.6630 0.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5284 -2.0268 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5285 -0.6792 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5286 4.0020 0.1673 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5287 4.5906 -1.0916 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5288 5.9930 -1.2530 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5289 6.8273 -0.1629 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5290 6.2248 1.0647 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5291 4.8749 1.2272 0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5292 4.5720 2.5457 1.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5293 5.8012 3.2481 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5294 5.8353 3.7551 2.6160 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5295 5.9469 4.2653 0.4061 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5296 6.8311 2.2672 1.1561 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5297 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5298 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5299 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5300 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5301 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5302 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5303 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5304 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5305 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5306 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5307 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5308 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5309 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5310 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5311 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5312 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5313 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5314 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5315 18 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5316 18 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5317 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5318 16 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5319 21 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5320 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5321 > <reactant_uuid> (86) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5322 a276e2d6-08f5-48bf-969d-d2ae50edcd6f |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5323 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5324 > <source_uuid> (86) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5325 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5326 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5327 > <EmbedRMS> (86) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5328 0.09864699027416803 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5329 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5330 > <SourceMolNum> (86) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5331 43 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5332 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5333 > <ConformerNum> (86) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5334 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5335 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5336 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5337 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5338 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5339 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5340 18 19 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5341 9.4302 -0.2895 0.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5342 8.2962 -0.7822 0.9308 B 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5343 6.8095 -0.0924 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5344 6.0088 -1.0351 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5345 4.6163 -0.9025 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5346 4.0087 0.1800 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5347 2.5392 0.3579 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5348 2.0614 1.5271 0.4719 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5349 1.6510 -0.7610 0.6484 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5350 0.2523 -0.6237 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5351 -0.1937 -0.0602 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5352 -1.5085 0.3814 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5353 -2.4172 0.0963 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5354 -3.6869 0.6628 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5355 -2.0270 -0.7168 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5356 -0.6792 -1.0439 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5357 4.8311 1.1298 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5358 6.2221 0.9900 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5359 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5360 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5361 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5362 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5363 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5364 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5365 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5366 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5367 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5368 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5369 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5370 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5371 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5372 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5373 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5374 6 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5375 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5376 18 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5377 16 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5378 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5379 > <reactant_uuid> (87) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5380 31888496-17b9-4aae-9cb3-4ff3e80a53c8 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5381 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5382 > <source_uuid> (87) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5383 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5384 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5385 > <EmbedRMS> (87) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5386 0.10212887086842265 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5387 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5388 > <SourceMolNum> (87) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5389 44 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5390 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5391 > <ConformerNum> (87) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5392 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5393 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5394 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5395 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5396 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5397 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5398 18 19 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5399 9.4302 -0.2895 0.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5400 8.2962 -0.7822 0.9308 B 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5401 6.8095 -0.0924 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5402 6.0088 -1.0351 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5403 4.6163 -0.9025 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5404 4.0087 0.1800 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5405 2.5392 0.3579 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5406 2.0614 1.5271 0.4719 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5407 1.6510 -0.7610 0.6484 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5408 0.2523 -0.6237 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5409 -0.1937 -0.0602 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5410 -1.5085 0.3814 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5411 -2.4172 0.0963 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5412 -3.6869 0.6628 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5413 -2.0270 -0.7168 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5414 -0.6792 -1.0439 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5415 4.8311 1.1298 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5416 6.2221 0.9900 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5417 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5418 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5419 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5420 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5421 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5422 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5423 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5424 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5425 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5426 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5427 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5428 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5429 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5430 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5431 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5432 6 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5433 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5434 18 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5435 16 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5436 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5437 > <reactant_uuid> (88) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5438 31888496-17b9-4aae-9cb3-4ff3e80a53c8 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5439 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5440 > <source_uuid> (88) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5441 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5442 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5443 > <EmbedRMS> (88) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5444 0.10212887086842265 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5445 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5446 > <SourceMolNum> (88) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5447 44 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5448 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5449 > <ConformerNum> (88) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5450 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5451 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5452 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5453 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5454 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5455 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5456 20 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5457 2.0576 1.5359 0.4755 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5458 2.5364 0.3687 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5459 1.6546 -0.7519 0.6521 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5460 0.2545 -0.6261 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5461 -0.1923 -0.0620 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5462 -1.5073 0.3801 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5463 -2.4160 0.0955 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5464 -3.6857 0.6623 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5465 -2.0257 -0.7175 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5466 -0.6776 -1.0449 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5467 4.0016 0.1597 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5468 4.5324 -1.0059 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5469 5.9091 -1.2387 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5470 6.7867 -0.3105 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5471 8.3408 -0.5740 0.5106 B 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5472 9.2577 0.3926 1.1124 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5473 8.8802 -1.7874 -0.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5474 6.2688 0.8532 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5475 4.8890 1.0954 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5476 4.3283 2.5541 1.9326 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5477 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5478 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5479 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5480 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5481 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5482 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5483 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5484 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5485 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5486 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5487 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5488 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5489 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5490 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5491 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5492 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5493 14 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5494 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5495 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5496 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5497 19 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5498 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5499 > <reactant_uuid> (89) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5500 4659ec86-8a75-4ff1-b2a2-321cf58433e5 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5501 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5502 > <source_uuid> (89) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5503 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5504 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5505 > <EmbedRMS> (89) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5506 0.09965860279015176 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5507 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5508 > <SourceMolNum> (89) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5509 45 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5510 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5511 > <ConformerNum> (89) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5512 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5513 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5514 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5515 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5516 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5517 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5518 20 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5519 2.0576 1.5359 0.4755 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5520 2.5364 0.3687 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5521 1.6546 -0.7519 0.6521 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5522 0.2545 -0.6261 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5523 -0.1923 -0.0620 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5524 -1.5073 0.3801 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5525 -2.4160 0.0955 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5526 -3.6857 0.6623 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5527 -2.0257 -0.7175 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5528 -0.6776 -1.0449 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5529 4.0016 0.1597 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5530 4.5324 -1.0059 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5531 5.9091 -1.2387 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5532 6.7867 -0.3105 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5533 8.3408 -0.5740 0.5106 B 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5534 9.2577 0.3926 1.1124 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5535 8.8802 -1.7874 -0.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5536 6.2688 0.8532 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5537 4.8890 1.0954 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5538 4.3283 2.5541 1.9326 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5539 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5540 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5541 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5542 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5543 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5544 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5545 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5546 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5547 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5548 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5549 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5550 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5551 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5552 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5553 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5554 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5555 14 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5556 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5557 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5558 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5559 19 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5560 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5561 > <reactant_uuid> (90) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5562 4659ec86-8a75-4ff1-b2a2-321cf58433e5 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5563 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5564 > <source_uuid> (90) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5565 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5566 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5567 > <EmbedRMS> (90) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5568 0.09965860279015176 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5569 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5570 > <SourceMolNum> (90) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5571 45 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5572 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5573 > <ConformerNum> (90) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5574 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5575 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5576 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5577 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5578 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5579 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5580 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5581 4.3607 1.5975 -1.4652 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5582 4.8656 0.8102 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5583 6.2536 0.6412 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5584 6.7826 -0.1590 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5585 8.1254 -0.3155 0.8710 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5586 5.9302 -0.7984 1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5587 6.4437 -1.5710 2.6547 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5588 4.5474 -0.6343 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5589 3.9983 0.1696 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5590 2.5365 0.3632 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5591 2.0653 1.5344 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5592 1.6537 -0.7556 0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5593 0.2538 -0.6254 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5594 -0.1958 -0.0595 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5595 -1.5120 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5596 -2.4174 0.0935 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5597 -3.6834 0.6686 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5598 -2.0236 -0.7223 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5599 -0.6752 -1.0474 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5600 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5601 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5602 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5603 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5604 4 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5605 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5606 6 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5607 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5608 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5609 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5610 10 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5611 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5612 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5613 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5614 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5615 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5616 16 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5617 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5618 9 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5619 19 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5620 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5621 > <reactant_uuid> (91) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5622 b3bae115-4dfb-4223-9b10-7c677c8e8fee |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5623 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5624 > <source_uuid> (91) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5625 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5626 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5627 > <EmbedRMS> (91) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5628 0.09918155142070205 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5629 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5630 > <SourceMolNum> (91) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5631 46 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5632 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5633 > <ConformerNum> (91) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5634 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5635 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5636 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5637 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5638 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5639 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5640 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5641 4.3607 1.5975 -1.4652 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5642 4.8656 0.8102 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5643 6.2536 0.6412 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5644 6.7826 -0.1590 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5645 8.1254 -0.3155 0.8710 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5646 5.9302 -0.7984 1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5647 6.4437 -1.5710 2.6547 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5648 4.5474 -0.6343 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5649 3.9983 0.1696 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5650 2.5365 0.3632 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5651 2.0653 1.5344 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5652 1.6537 -0.7556 0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5653 0.2538 -0.6254 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5654 -0.1958 -0.0595 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5655 -1.5120 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5656 -2.4174 0.0935 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5657 -3.6834 0.6686 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5658 -2.0236 -0.7223 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5659 -0.6752 -1.0474 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5660 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5661 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5662 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5663 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5664 4 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5665 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5666 6 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5667 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5668 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5669 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5670 10 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5671 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5672 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5673 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5674 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5675 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5676 16 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5677 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5678 9 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5679 19 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5680 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5681 > <reactant_uuid> (92) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5682 b3bae115-4dfb-4223-9b10-7c677c8e8fee |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5683 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5684 > <source_uuid> (92) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5685 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5686 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5687 > <EmbedRMS> (92) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5688 0.09918155142070205 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5689 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5690 > <SourceMolNum> (92) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5691 46 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5692 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5693 > <ConformerNum> (92) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5694 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5695 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5696 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5697 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5698 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5699 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5700 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5701 4.1178 4.1253 3.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5702 4.5748 2.7762 2.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5703 5.0479 1.9660 3.7689 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5704 4.4237 2.3904 1.5541 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5705 4.8990 1.1314 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5706 6.2784 0.8598 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5707 7.1459 1.7851 1.5769 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5708 6.7735 -0.3551 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5709 5.9018 -1.3095 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5710 4.5300 -1.0559 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5711 4.0052 0.1603 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5712 2.5368 0.3686 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5713 2.0551 1.5343 0.4777 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5714 1.6543 -0.7513 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5715 0.2543 -0.6260 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5716 -0.1923 -0.0622 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5717 -1.5072 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5718 -2.4161 0.0957 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5719 -3.6857 0.6626 0.1323 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5720 -2.0261 -0.7173 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5721 -0.6782 -1.0448 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5722 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5723 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5724 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5725 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5726 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5727 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5728 6 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5729 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5730 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5731 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5732 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5733 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5734 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5735 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5736 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5737 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5738 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5739 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5740 18 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5741 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5742 11 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5743 21 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5744 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5745 > <reactant_uuid> (93) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5746 15016cc2-a588-4d2b-90d9-2f63749e57d8 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5747 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5748 > <source_uuid> (93) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5749 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5750 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5751 > <EmbedRMS> (93) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5752 0.09893260549509568 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5753 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5754 > <SourceMolNum> (93) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5755 47 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5756 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5757 > <ConformerNum> (93) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5758 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5759 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5760 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5761 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5762 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5763 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5764 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5765 4.1178 4.1253 3.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5766 4.5748 2.7762 2.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5767 5.0479 1.9660 3.7689 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5768 4.4237 2.3904 1.5541 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5769 4.8990 1.1314 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5770 6.2784 0.8598 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5771 7.1459 1.7851 1.5769 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5772 6.7735 -0.3551 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5773 5.9018 -1.3095 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5774 4.5300 -1.0559 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5775 4.0052 0.1603 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5776 2.5368 0.3686 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5777 2.0551 1.5343 0.4777 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5778 1.6543 -0.7513 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5779 0.2543 -0.6260 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5780 -0.1923 -0.0622 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5781 -1.5072 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5782 -2.4161 0.0957 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5783 -3.6857 0.6626 0.1323 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5784 -2.0261 -0.7173 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5785 -0.6782 -1.0448 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5786 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5787 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5788 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5789 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5790 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5791 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5792 6 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5793 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5794 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5795 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5796 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5797 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5798 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5799 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5800 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5801 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5802 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5803 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5804 18 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5805 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5806 11 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5807 21 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5808 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5809 > <reactant_uuid> (94) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5810 15016cc2-a588-4d2b-90d9-2f63749e57d8 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5811 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5812 > <source_uuid> (94) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5813 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5814 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5815 > <EmbedRMS> (94) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5816 0.09893260549509568 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5817 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5818 > <SourceMolNum> (94) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5819 47 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5820 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5821 > <ConformerNum> (94) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5822 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5823 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5824 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5825 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5826 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5827 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5828 18 19 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5829 2.0603 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5830 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5831 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5832 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5833 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5834 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5835 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5836 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5837 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5838 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5839 4.0035 0.1684 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5840 4.8544 1.2437 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5841 6.2404 1.0652 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5842 6.7959 -0.1843 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5843 8.6935 -0.4113 0.6439 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5844 5.9610 -1.2583 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5845 6.4907 -2.4722 -0.0272 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5846 4.5736 -1.0832 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5847 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5848 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5849 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5850 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5851 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5852 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5853 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5854 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5855 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5856 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5857 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5858 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5859 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5860 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5861 14 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5862 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5863 16 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5864 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5865 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5866 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5867 > <reactant_uuid> (95) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5868 36004f11-39a4-421c-96e6-ef0a0099828b |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5869 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5870 > <source_uuid> (95) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5871 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5872 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5873 > <EmbedRMS> (95) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5874 0.09908784274493289 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5875 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5876 > <SourceMolNum> (95) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5877 48 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5878 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5879 > <ConformerNum> (95) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5880 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5881 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5882 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5883 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5884 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5885 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5886 18 19 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5887 2.0603 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5888 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5889 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5890 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5891 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5892 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5893 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5894 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5895 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5896 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5897 4.0035 0.1684 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5898 4.8544 1.2437 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5899 6.2404 1.0652 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5900 6.7959 -0.1843 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5901 8.6935 -0.4113 0.6439 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5902 5.9610 -1.2583 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5903 6.4907 -2.4722 -0.0272 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5904 4.5736 -1.0832 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5905 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5906 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5907 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5908 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5909 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5910 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5911 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5912 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5913 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5914 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5915 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5916 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5917 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5918 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5919 14 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5920 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5921 16 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5922 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5923 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5924 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5925 > <reactant_uuid> (96) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5926 36004f11-39a4-421c-96e6-ef0a0099828b |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5927 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5928 > <source_uuid> (96) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5929 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5930 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5931 > <EmbedRMS> (96) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5932 0.09908784274493289 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5933 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5934 > <SourceMolNum> (96) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5935 48 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5936 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5937 > <ConformerNum> (96) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5938 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5939 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5940 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5941 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5942 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5943 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5944 22 24 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5945 2.0603 1.5339 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5946 2.5372 0.3644 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5947 1.6537 -0.7536 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5948 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5949 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5950 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5951 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5952 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5953 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5954 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5955 4.0035 0.1683 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5956 4.8529 1.2415 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5957 6.2371 1.0614 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5958 6.7928 -0.1853 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5959 5.9612 -1.2679 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5960 6.4647 -2.5406 -0.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5961 7.8494 -2.8767 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5962 8.4589 -2.3282 -1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5963 9.4621 -3.3969 -1.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5964 9.1365 -4.6100 -1.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5965 8.0200 -4.3711 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5966 4.5733 -1.0821 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5967 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5968 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5969 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5970 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5971 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5972 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5973 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5974 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5975 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5976 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5977 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5978 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5979 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5980 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5981 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5982 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5983 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5984 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5985 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5986 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5987 15 22 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5988 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5989 22 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5990 21 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5991 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5992 > <reactant_uuid> (97) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5993 7fce0119-236b-47ea-a743-55258e7065f1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5994 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5995 > <source_uuid> (97) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5996 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5997 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5998 > <EmbedRMS> (97) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
5999 0.09906983674840766 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6001 > <SourceMolNum> (97) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6002 49 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6003 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6004 > <ConformerNum> (97) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6005 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6006 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6007 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6008 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6009 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6010 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6011 22 24 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6012 2.0603 1.5339 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6013 2.5372 0.3644 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6014 1.6537 -0.7536 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6015 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6016 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6017 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6018 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6019 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6020 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6021 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6022 4.0035 0.1683 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6023 4.8529 1.2415 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6024 6.2371 1.0614 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6025 6.7928 -0.1853 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6026 5.9612 -1.2679 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6027 6.4647 -2.5406 -0.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6028 7.8494 -2.8767 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6029 8.4589 -2.3282 -1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6030 9.4621 -3.3969 -1.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6031 9.1365 -4.6100 -1.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6032 8.0200 -4.3711 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6033 4.5733 -1.0821 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6034 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6035 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6036 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6037 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6038 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6039 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6040 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6041 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6042 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6043 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6044 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6045 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6046 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6047 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6048 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6049 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6050 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6051 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6052 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6053 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6054 15 22 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6055 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6056 22 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6057 21 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6058 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6059 > <reactant_uuid> (98) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6060 7fce0119-236b-47ea-a743-55258e7065f1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6061 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6062 > <source_uuid> (98) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6063 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6064 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6065 > <EmbedRMS> (98) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6066 0.09906983674840766 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6067 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6068 > <SourceMolNum> (98) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6069 49 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6070 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6071 > <ConformerNum> (98) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6072 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6073 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6074 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6075 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6076 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6077 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6078 20 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6079 2.0602 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6080 2.5372 0.3644 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6081 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6082 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6083 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6084 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6085 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6086 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6087 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6088 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6089 4.0037 0.1684 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6090 4.5718 -1.0792 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6091 5.9565 -1.2547 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6092 6.8108 -0.1866 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6093 8.2352 -0.3958 0.5940 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6094 8.7005 -1.5351 0.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6095 9.0964 0.6081 0.2165 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6096 6.2433 1.0703 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6097 7.2202 2.4444 1.3998 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6098 4.8534 1.2390 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6099 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6100 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6101 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6102 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6103 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6104 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6105 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6106 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6107 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6108 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6109 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6110 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6111 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6112 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6113 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6114 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6115 14 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6116 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6117 18 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6118 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6119 20 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6120 M CHG 2 15 1 17 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6121 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6122 > <reactant_uuid> (99) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6123 0ba1f798-3687-40e5-a3a2-c21bc2714a84 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6124 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6125 > <source_uuid> (99) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6126 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6127 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6128 > <EmbedRMS> (99) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6129 0.09911314332240495 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6130 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6131 > <SourceMolNum> (99) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6132 50 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6133 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6134 > <ConformerNum> (99) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6135 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6136 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6137 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6138 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6139 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6140 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6141 20 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6142 2.0602 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6143 2.5372 0.3644 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6144 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6145 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6146 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6147 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6148 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6149 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6150 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6151 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6152 4.0037 0.1684 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6153 4.5718 -1.0792 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6154 5.9565 -1.2547 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6155 6.8108 -0.1866 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6156 8.2352 -0.3958 0.5940 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6157 8.7005 -1.5351 0.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6158 9.0964 0.6081 0.2165 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6159 6.2433 1.0703 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6160 7.2202 2.4444 1.3998 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6161 4.8534 1.2390 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6162 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6163 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6164 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6165 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6166 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6167 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6168 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6169 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6170 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6171 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6172 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6173 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6174 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6175 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6176 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6177 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6178 14 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6179 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6180 18 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6181 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6182 20 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6183 M CHG 2 15 1 17 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6184 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6185 > <reactant_uuid> (100) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6186 0ba1f798-3687-40e5-a3a2-c21bc2714a84 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6187 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6188 > <source_uuid> (100) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6189 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6190 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6191 > <EmbedRMS> (100) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6192 0.09911314332240495 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6193 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6194 > <SourceMolNum> (100) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6195 50 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6196 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6197 > <ConformerNum> (100) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6198 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6199 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6200 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6201 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6202 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6203 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6204 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6205 2.0605 1.5354 0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6206 2.5366 0.3660 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6207 1.6542 -0.7521 0.6525 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6208 0.2540 -0.6264 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6209 -0.1950 -0.0609 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6210 -1.5112 0.3802 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6211 -2.4173 0.0935 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6212 -3.6831 0.6690 0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6213 -2.0243 -0.7222 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6214 -0.6762 -1.0475 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6215 4.0018 0.1648 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6216 4.8429 1.1411 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6217 4.3281 2.2724 1.6552 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6218 6.2270 0.9455 1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6219 6.7900 -0.2156 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6220 8.5272 -0.4538 0.6672 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6221 5.9684 -1.1841 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6222 4.5830 -0.9991 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6223 3.8195 -1.9402 -0.6223 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6224 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6225 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6226 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6227 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6228 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6229 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6230 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6231 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6232 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6233 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6234 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6235 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6236 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6237 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6238 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6239 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6240 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6241 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6242 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6243 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6244 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6245 > <reactant_uuid> (101) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6246 976e9f26-877d-478b-905a-a05202926613 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6247 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6248 > <source_uuid> (101) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6249 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6250 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6251 > <EmbedRMS> (101) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6252 0.09859661840971158 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6253 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6254 > <SourceMolNum> (101) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6255 51 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6256 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6257 > <ConformerNum> (101) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6258 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6259 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6260 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6261 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6262 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6263 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6264 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6265 2.0605 1.5354 0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6266 2.5366 0.3660 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6267 1.6542 -0.7521 0.6525 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6268 0.2540 -0.6264 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6269 -0.1950 -0.0609 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6270 -1.5112 0.3802 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6271 -2.4173 0.0935 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6272 -3.6831 0.6690 0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6273 -2.0243 -0.7222 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6274 -0.6762 -1.0475 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6275 4.0018 0.1648 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6276 4.8429 1.1411 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6277 4.3281 2.2724 1.6552 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6278 6.2270 0.9455 1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6279 6.7900 -0.2156 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6280 8.5272 -0.4538 0.6672 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6281 5.9684 -1.1841 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6282 4.5830 -0.9991 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6283 3.8195 -1.9402 -0.6223 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6284 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6285 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6286 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6287 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6288 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6289 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6290 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6291 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6292 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6293 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6294 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6295 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6296 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6297 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6298 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6299 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6300 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6301 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6302 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6303 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6304 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6305 > <reactant_uuid> (102) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6306 976e9f26-877d-478b-905a-a05202926613 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6307 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6308 > <source_uuid> (102) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6309 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6310 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6311 > <EmbedRMS> (102) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6312 0.09859661840971158 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6313 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6314 > <SourceMolNum> (102) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6315 51 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6316 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6317 > <ConformerNum> (102) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6318 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6319 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6320 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6321 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6322 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6323 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6324 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6325 7.4266 -1.7333 3.6618 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6326 6.7154 -2.3487 2.2107 S 0 0 0 0 0 6 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6327 5.6529 -3.3474 2.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6328 7.7611 -3.0500 1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6329 6.0058 -1.0210 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6330 4.6093 -0.8677 1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6331 4.0069 0.1786 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6332 2.5389 0.3586 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6333 2.0622 1.5281 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6334 1.6514 -0.7607 0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6335 0.2525 -0.6238 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6336 -0.1938 -0.0603 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6337 -1.5086 0.3812 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6338 -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6339 -3.6869 0.6627 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6340 -2.0266 -0.7168 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6341 -0.6787 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6342 4.8267 1.0904 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6343 6.2146 0.9500 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6344 6.8117 -0.0984 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6345 8.5690 -0.2029 0.5726 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6346 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6347 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6348 2 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6349 2 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6350 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6351 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6352 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6353 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6354 8 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6355 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6356 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6357 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6358 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6359 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6360 14 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6361 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6362 7 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6363 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6364 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6365 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6366 20 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6367 17 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6368 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6369 > <reactant_uuid> (103) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6370 5a4becad-f348-49d1-ac6c-beb2169c7c93 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6371 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6372 > <source_uuid> (103) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6373 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6374 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6375 > <EmbedRMS> (103) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6376 0.1019827446641862 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6377 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6378 > <SourceMolNum> (103) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6379 52 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6380 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6381 > <ConformerNum> (103) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6382 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6383 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6384 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6385 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6386 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6387 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6388 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6389 7.4266 -1.7333 3.6618 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6390 6.7154 -2.3487 2.2107 S 0 0 0 0 0 6 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6391 5.6529 -3.3474 2.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6392 7.7611 -3.0500 1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6393 6.0058 -1.0210 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6394 4.6093 -0.8677 1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6395 4.0069 0.1786 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6396 2.5389 0.3586 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6397 2.0622 1.5281 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6398 1.6514 -0.7607 0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6399 0.2525 -0.6238 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6400 -0.1938 -0.0603 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6401 -1.5086 0.3812 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6402 -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6403 -3.6869 0.6627 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6404 -2.0266 -0.7168 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6405 -0.6787 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6406 4.8267 1.0904 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6407 6.2146 0.9500 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6408 6.8117 -0.0984 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6409 8.5690 -0.2029 0.5726 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6410 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6411 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6412 2 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6413 2 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6414 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6415 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6416 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6417 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6418 8 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6419 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6420 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6421 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6422 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6423 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6424 14 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6425 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6426 7 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6427 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6428 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6429 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6430 20 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6431 17 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6432 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6433 > <reactant_uuid> (104) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6434 5a4becad-f348-49d1-ac6c-beb2169c7c93 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6435 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6436 > <source_uuid> (104) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6437 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6438 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6439 > <EmbedRMS> (104) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6440 0.1019827446641862 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6441 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6442 > <SourceMolNum> (104) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6443 52 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6444 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6445 > <ConformerNum> (104) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6446 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6447 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6448 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6449 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6450 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6451 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6452 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6453 6.9685 -3.4968 -0.6664 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6454 6.5650 -3.1550 -0.1872 B 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6455 5.9582 -1.2593 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6456 6.7931 -0.1882 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6457 6.2438 1.0653 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6458 7.2946 2.4131 1.2709 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6459 4.8560 1.2452 0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6460 4.0034 0.1679 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6461 2.5371 0.3640 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6462 2.0604 1.5336 0.4809 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6463 1.6533 -0.7537 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6464 0.2537 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6465 -0.1921 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6466 -1.5069 0.3802 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6467 -2.4164 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6468 -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6469 -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6470 -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6471 4.5724 -1.0859 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6472 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6473 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6474 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6475 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6476 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6477 5 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6478 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6479 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6480 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6481 9 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6482 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6483 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6484 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6485 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6486 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6487 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6488 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6489 8 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6490 19 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6491 18 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6492 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6493 > <reactant_uuid> (105) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6494 5e3deda4-7013-446e-9c01-0a22fc581bbf |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6495 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6496 > <source_uuid> (105) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6497 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6498 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6499 > <EmbedRMS> (105) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6500 0.09858627063411789 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6501 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6502 > <SourceMolNum> (105) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6503 53 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6504 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6505 > <ConformerNum> (105) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6506 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6507 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6508 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6509 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6510 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6511 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6512 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6513 6.9685 -3.4968 -0.6664 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6514 6.5650 -3.1550 -0.1872 B 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6515 5.9582 -1.2593 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6516 6.7931 -0.1882 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6517 6.2438 1.0653 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6518 7.2946 2.4131 1.2709 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6519 4.8560 1.2452 0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6520 4.0034 0.1679 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6521 2.5371 0.3640 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6522 2.0604 1.5336 0.4809 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6523 1.6533 -0.7537 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6524 0.2537 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6525 -0.1921 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6526 -1.5069 0.3802 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6527 -2.4164 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6528 -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6529 -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6530 -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6531 4.5724 -1.0859 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6532 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6533 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6534 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6535 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6536 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6537 5 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6538 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6539 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6540 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6541 9 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6542 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6543 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6544 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6545 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6546 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6547 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6548 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6549 8 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6550 19 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6551 18 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6552 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6553 > <reactant_uuid> (106) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6554 5e3deda4-7013-446e-9c01-0a22fc581bbf |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6555 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6556 > <source_uuid> (106) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6557 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6558 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6559 > <EmbedRMS> (106) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6560 0.09858627063411789 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6561 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6562 > <SourceMolNum> (106) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6563 53 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6564 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6565 > <ConformerNum> (106) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6566 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6567 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6568 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6569 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6570 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6571 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6572 18 19 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6573 4.4095 2.3011 1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6574 4.8952 1.0712 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6575 6.2788 0.8214 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6576 6.7761 -0.3197 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6577 5.9017 -1.2257 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6578 6.3884 -2.3332 -0.7235 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6579 4.5262 -0.9891 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6580 4.0022 0.1590 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6581 2.5360 0.3690 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6582 2.0572 1.5363 0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6583 1.6547 -0.7518 0.6514 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6584 0.2545 -0.6262 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6585 -0.1925 -0.0621 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6586 -1.5074 0.3801 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6587 -2.4160 0.0955 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6588 -3.6857 0.6624 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6589 -2.0255 -0.7175 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6590 -0.6775 -1.0450 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6591 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6592 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6593 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6594 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6595 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6596 5 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6597 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6598 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6599 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6600 9 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6601 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6602 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6603 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6604 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6605 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6606 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6607 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6608 8 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6609 18 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6610 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6611 > <reactant_uuid> (107) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6612 7f9e5369-41d6-46f6-a9cd-4714b72f608e |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6613 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6614 > <source_uuid> (107) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6615 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6616 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6617 > <EmbedRMS> (107) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6618 0.09971878417458674 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6619 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6620 > <SourceMolNum> (107) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6621 54 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6622 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6623 > <ConformerNum> (107) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6624 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6625 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6626 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6627 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6628 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6629 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6630 18 19 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6631 4.4095 2.3011 1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6632 4.8952 1.0712 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6633 6.2788 0.8214 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6634 6.7761 -0.3197 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6635 5.9017 -1.2257 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6636 6.3884 -2.3332 -0.7235 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6637 4.5262 -0.9891 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6638 4.0022 0.1590 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6639 2.5360 0.3690 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6640 2.0572 1.5363 0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6641 1.6547 -0.7518 0.6514 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6642 0.2545 -0.6262 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6643 -0.1925 -0.0621 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6644 -1.5074 0.3801 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6645 -2.4160 0.0955 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6646 -3.6857 0.6624 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6647 -2.0255 -0.7175 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6648 -0.6775 -1.0450 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6649 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6650 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6651 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6652 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6653 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6654 5 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6655 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6656 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6657 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6658 9 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6659 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6660 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6661 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6662 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6663 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6664 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6665 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6666 8 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6667 18 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6668 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6669 > <reactant_uuid> (108) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6670 7f9e5369-41d6-46f6-a9cd-4714b72f608e |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6671 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6672 > <source_uuid> (108) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6673 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6674 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6675 > <EmbedRMS> (108) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6676 0.09971878417458674 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6677 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6678 > <SourceMolNum> (108) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6679 54 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6680 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6681 > <ConformerNum> (108) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6682 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6683 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6684 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6685 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6686 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6687 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6688 22 24 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6689 2.0602 1.5338 0.4812 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6690 2.5372 0.3643 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6691 1.6537 -0.7538 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6692 0.2538 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6693 -0.1948 -0.0608 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6694 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6695 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6696 -3.6831 0.6694 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6697 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6698 -0.6771 -1.0473 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6699 4.0036 0.1686 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6700 4.5733 -1.0808 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6701 5.9597 -1.2565 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6702 6.8107 -0.1855 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6703 8.2828 -0.3721 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6704 8.8299 -1.5878 0.3437 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6705 10.1744 -1.7788 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6706 11.0206 -0.7190 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6707 10.4516 0.5201 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6708 9.1021 0.6703 0.9393 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6709 6.2400 1.0669 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6710 4.8537 1.2423 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6711 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6712 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6713 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6714 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6715 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6716 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6717 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6718 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6719 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6720 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6721 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6722 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6723 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6724 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6725 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6726 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6727 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6728 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6729 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6730 14 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6731 21 22 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6732 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6733 22 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6734 20 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6735 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6736 > <reactant_uuid> (109) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6737 8d2d8892-c772-49a4-9d95-c5ac05636fff |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6738 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6739 > <source_uuid> (109) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6740 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6741 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6742 > <EmbedRMS> (109) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6743 0.09910515669728139 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6744 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6745 > <SourceMolNum> (109) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6746 55 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6747 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6748 > <ConformerNum> (109) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6749 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6750 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6751 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6752 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6753 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6754 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6755 22 24 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6756 2.0602 1.5338 0.4812 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6757 2.5372 0.3643 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6758 1.6537 -0.7538 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6759 0.2538 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6760 -0.1948 -0.0608 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6761 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6762 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6763 -3.6831 0.6694 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6764 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6765 -0.6771 -1.0473 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6766 4.0036 0.1686 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6767 4.5733 -1.0808 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6768 5.9597 -1.2565 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6769 6.8107 -0.1855 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6770 8.2828 -0.3721 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6771 8.8299 -1.5878 0.3437 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6772 10.1744 -1.7788 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6773 11.0206 -0.7190 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6774 10.4516 0.5201 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6775 9.1021 0.6703 0.9393 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6776 6.2400 1.0669 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6777 4.8537 1.2423 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6778 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6779 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6780 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6781 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6782 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6783 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6784 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6785 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6786 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6787 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6788 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6789 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6790 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6791 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6792 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6793 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6794 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6795 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6796 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6797 14 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6798 21 22 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6799 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6800 22 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6801 20 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6802 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6803 > <reactant_uuid> (110) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6804 8d2d8892-c772-49a4-9d95-c5ac05636fff |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6805 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6806 > <source_uuid> (110) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6807 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6808 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6809 > <EmbedRMS> (110) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6810 0.09910515669728139 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6811 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6812 > <SourceMolNum> (110) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6813 55 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6814 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6815 > <ConformerNum> (110) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6816 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6817 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6818 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6819 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6820 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6821 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6822 20 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6823 3.8945 -1.8057 -1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6824 4.6476 -0.8713 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6825 6.0364 -1.0416 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6826 6.7967 -0.1757 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6827 8.2196 -0.3581 0.8841 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6828 8.9006 0.4104 1.5945 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6829 8.8542 -1.3847 0.2229 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6830 6.1485 0.8714 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6831 4.7681 1.0396 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6832 3.9987 0.1649 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6833 2.5354 0.3654 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6834 2.0643 1.5369 0.4841 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6835 1.6539 -0.7508 0.6541 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6836 0.2540 -0.6270 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6837 -0.1948 -0.0616 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6838 -1.5108 0.3798 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6839 -2.4171 0.0934 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6840 -3.6828 0.6691 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6841 -2.0244 -0.7224 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6842 -0.6764 -1.0478 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6843 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6844 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6845 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6846 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6847 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6848 5 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6849 4 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6850 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6851 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6852 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6853 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6854 11 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6855 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6856 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6857 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6858 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6859 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6860 17 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6861 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6862 10 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6863 20 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6864 M CHG 2 5 1 7 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6865 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6866 > <reactant_uuid> (111) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6867 2ad1d3ca-4941-4558-aed9-522a6ea51de9 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6868 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6869 > <source_uuid> (111) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6870 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6871 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6872 > <EmbedRMS> (111) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6873 0.09699806189724604 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6874 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6875 > <SourceMolNum> (111) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6876 56 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6877 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6878 > <ConformerNum> (111) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6879 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6880 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6881 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6882 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6883 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6884 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6885 20 21 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6886 3.8945 -1.8057 -1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6887 4.6476 -0.8713 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6888 6.0364 -1.0416 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6889 6.7967 -0.1757 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6890 8.2196 -0.3581 0.8841 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6891 8.9006 0.4104 1.5945 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6892 8.8542 -1.3847 0.2229 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6893 6.1485 0.8714 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6894 4.7681 1.0396 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6895 3.9987 0.1649 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6896 2.5354 0.3654 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6897 2.0643 1.5369 0.4841 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6898 1.6539 -0.7508 0.6541 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6899 0.2540 -0.6270 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6900 -0.1948 -0.0616 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6901 -1.5108 0.3798 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6902 -2.4171 0.0934 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6903 -3.6828 0.6691 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6904 -2.0244 -0.7224 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6905 -0.6764 -1.0478 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6906 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6907 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6908 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6909 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6910 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6911 5 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6912 4 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6913 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6914 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6915 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6916 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6917 11 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6918 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6919 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6920 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6921 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6922 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6923 17 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6924 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6925 10 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6926 20 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6927 M CHG 2 5 1 7 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6928 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6929 > <reactant_uuid> (112) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6930 2ad1d3ca-4941-4558-aed9-522a6ea51de9 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6931 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6932 > <source_uuid> (112) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6933 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6934 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6935 > <EmbedRMS> (112) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6936 0.09699806189724604 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6937 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6938 > <SourceMolNum> (112) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6939 56 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6940 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6941 > <ConformerNum> (112) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6942 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6943 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6944 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6945 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6946 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6947 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6948 21 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6949 2.0667 1.5370 0.4848 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6950 2.5350 0.3647 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6951 1.6539 -0.7503 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6952 0.2542 -0.6271 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6953 -0.1920 -0.0632 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6954 -1.5067 0.3794 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6955 -2.4159 0.0954 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6956 -3.6854 0.6626 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6957 -2.0261 -0.7176 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6958 -0.6784 -1.0455 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6959 3.9948 0.1644 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6960 4.7399 0.9360 1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6961 6.1332 0.7987 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6962 6.7541 -0.1079 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6963 8.0595 -0.3852 0.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6964 8.1250 -1.3045 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6965 6.9133 -1.6156 -0.8965 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6966 6.0620 -0.8485 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6967 4.6686 -0.7561 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6968 3.9633 -1.5177 -1.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6969 3.5384 -0.3276 -2.8868 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6970 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6971 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6972 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6973 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6974 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6975 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6976 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6977 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6978 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6979 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6980 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6981 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6982 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6983 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6984 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6985 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6986 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6987 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6988 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6989 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6990 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6991 19 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6992 18 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6993 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6994 > <reactant_uuid> (113) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6995 8859d496-6812-4627-adda-f44727ab6adf |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6996 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6997 > <source_uuid> (113) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6998 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
6999 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7000 > <EmbedRMS> (113) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7001 0.09582126890957396 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7002 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7003 > <SourceMolNum> (113) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7004 57 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7005 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7006 > <ConformerNum> (113) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7007 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7008 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7009 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7010 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7011 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7012 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7013 21 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7014 2.0667 1.5370 0.4848 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7015 2.5350 0.3647 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7016 1.6539 -0.7503 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7017 0.2542 -0.6271 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7018 -0.1920 -0.0632 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7019 -1.5067 0.3794 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7020 -2.4159 0.0954 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7021 -3.6854 0.6626 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7022 -2.0261 -0.7176 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7023 -0.6784 -1.0455 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7024 3.9948 0.1644 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7025 4.7399 0.9360 1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7026 6.1332 0.7987 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7027 6.7541 -0.1079 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7028 8.0595 -0.3852 0.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7029 8.1250 -1.3045 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7030 6.9133 -1.6156 -0.8965 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7031 6.0620 -0.8485 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7032 4.6686 -0.7561 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7033 3.9633 -1.5177 -1.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7034 3.5384 -0.3276 -2.8868 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7035 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7036 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7037 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7038 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7039 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7040 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7041 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7042 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7043 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7044 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7045 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7046 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7047 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7048 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7049 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7050 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7051 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7052 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7053 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7054 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7055 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7056 19 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7057 18 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7058 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7059 > <reactant_uuid> (114) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7060 8859d496-6812-4627-adda-f44727ab6adf |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7061 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7062 > <source_uuid> (114) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7063 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7064 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7065 > <EmbedRMS> (114) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7066 0.09582126890957396 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7067 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7068 > <SourceMolNum> (114) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7069 57 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7070 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7071 > <ConformerNum> (114) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7072 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7073 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7074 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7075 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7076 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7077 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7078 20 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7079 2.0646 1.5359 0.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7080 2.5360 0.3645 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7081 1.6536 -0.7511 0.6555 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7082 0.2539 -0.6268 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7083 -0.1922 -0.0629 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7084 -1.5070 0.3797 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7085 -2.4161 0.0955 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7086 -3.6857 0.6627 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7087 -2.0265 -0.7176 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7088 -0.6787 -1.0453 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7089 3.9982 0.1654 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7090 4.7849 1.0895 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7091 6.1583 0.8775 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7092 7.0872 1.6072 1.9510 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7093 8.2479 0.9627 1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7094 8.0867 -0.1434 0.9084 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7095 6.7580 -0.1712 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7096 6.0323 -1.0962 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7097 4.6355 -0.9266 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7098 3.7405 -2.0493 -1.1502 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7099 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7100 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7101 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7102 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7103 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7104 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7105 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7106 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7107 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7108 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7109 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7110 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7111 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7112 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7113 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7114 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7115 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7116 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7117 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7118 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7119 19 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7120 17 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7121 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7122 > <reactant_uuid> (115) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7123 bb9614a5-c646-420a-842d-7dcaf1ca13c9 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7124 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7125 > <source_uuid> (115) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7126 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7127 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7128 > <EmbedRMS> (115) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7129 0.0965013897393251 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7130 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7131 > <SourceMolNum> (115) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7132 58 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7133 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7134 > <ConformerNum> (115) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7135 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7136 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7137 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7138 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7139 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7140 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7141 20 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7142 2.0646 1.5359 0.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7143 2.5360 0.3645 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7144 1.6536 -0.7511 0.6555 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7145 0.2539 -0.6268 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7146 -0.1922 -0.0629 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7147 -1.5070 0.3797 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7148 -2.4161 0.0955 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7149 -3.6857 0.6627 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7150 -2.0265 -0.7176 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7151 -0.6787 -1.0453 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7152 3.9982 0.1654 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7153 4.7849 1.0895 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7154 6.1583 0.8775 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7155 7.0872 1.6072 1.9510 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7156 8.2479 0.9627 1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7157 8.0867 -0.1434 0.9084 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7158 6.7580 -0.1712 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7159 6.0323 -1.0962 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7160 4.6355 -0.9266 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7161 3.7405 -2.0493 -1.1502 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7162 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7163 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7164 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7165 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7166 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7167 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7168 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7169 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7170 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7171 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7172 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7173 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7174 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7175 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7176 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7177 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7178 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7179 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7180 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7181 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7182 19 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7183 17 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7184 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7185 > <reactant_uuid> (116) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7186 bb9614a5-c646-420a-842d-7dcaf1ca13c9 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7187 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7188 > <source_uuid> (116) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7189 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7190 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7191 > <EmbedRMS> (116) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7192 0.0965013897393251 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7193 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7194 > <SourceMolNum> (116) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7195 58 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7196 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7197 > <ConformerNum> (116) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7198 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7199 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7200 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7201 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7202 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7203 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7204 20 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7205 2.0619 1.5346 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7206 2.5369 0.3644 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7207 1.6539 -0.7527 0.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7208 0.2539 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7209 -0.1948 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7210 -1.5110 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7211 -2.4173 0.0936 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7212 -3.6831 0.6693 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7213 -2.0248 -0.7222 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7214 -0.6768 -1.0474 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7215 4.0014 0.1676 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7216 4.8375 1.2088 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7217 6.2346 1.0493 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7218 6.7676 -0.1537 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7219 8.0630 -0.5130 0.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7220 8.0103 -1.7631 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7221 6.7516 -2.1795 -0.2257 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7222 5.9794 -1.1518 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7223 4.5927 -1.0378 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7224 3.8555 -2.0425 -0.4629 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7225 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7226 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7227 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7228 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7229 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7230 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7231 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7232 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7233 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7234 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7235 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7236 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7237 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7238 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7239 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7240 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7241 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7242 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7243 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7244 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7245 19 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7246 18 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7247 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7248 > <reactant_uuid> (117) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7249 196ba607-c2f7-41e1-aa84-5145f48daab7 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7250 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7251 > <source_uuid> (117) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7252 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7253 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7254 > <EmbedRMS> (117) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7255 0.09829885941811226 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7256 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7257 > <SourceMolNum> (117) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7258 59 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7259 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7260 > <ConformerNum> (117) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7261 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7262 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7263 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7264 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7265 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7266 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7267 20 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7268 2.0619 1.5346 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7269 2.5369 0.3644 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7270 1.6539 -0.7527 0.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7271 0.2539 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7272 -0.1948 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7273 -1.5110 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7274 -2.4173 0.0936 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7275 -3.6831 0.6693 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7276 -2.0248 -0.7222 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7277 -0.6768 -1.0474 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7278 4.0014 0.1676 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7279 4.8375 1.2088 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7280 6.2346 1.0493 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7281 6.7676 -0.1537 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7282 8.0630 -0.5130 0.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7283 8.0103 -1.7631 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7284 6.7516 -2.1795 -0.2257 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7285 5.9794 -1.1518 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7286 4.5927 -1.0378 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7287 3.8555 -2.0425 -0.4629 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7288 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7289 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7290 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7291 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7292 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7293 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7294 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7295 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7296 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7297 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7298 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7299 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7300 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7301 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7302 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7303 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7304 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7305 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7306 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7307 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7308 19 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7309 18 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7310 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7311 > <reactant_uuid> (118) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7312 196ba607-c2f7-41e1-aa84-5145f48daab7 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7313 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7314 > <source_uuid> (118) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7315 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7316 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7317 > <EmbedRMS> (118) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7318 0.09829885941811226 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7319 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7320 > <SourceMolNum> (118) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7321 59 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7322 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7323 > <ConformerNum> (118) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7324 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7325 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7326 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7327 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7328 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7329 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7330 22 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7331 8.2511 -0.2131 0.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7332 6.8183 -0.1048 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7333 6.2098 0.9281 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7334 6.9643 1.8065 -0.8647 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7335 4.8230 1.0687 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7336 4.0065 0.1785 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7337 2.5388 0.3592 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7338 2.0625 1.5287 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7339 1.6519 -0.7605 0.6445 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7340 0.2526 -0.6237 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7341 -0.1967 -0.0587 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7342 -1.5128 0.3815 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7343 -2.4182 0.0941 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7344 -3.6842 0.6689 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7345 -2.0244 -0.7217 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7346 -0.6760 -1.0464 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7347 4.6072 -0.8474 1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7348 6.0086 -1.0083 1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7349 6.6236 -2.1291 2.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7350 7.3503 -2.9645 1.3007 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7351 5.6625 -2.8937 2.7694 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7352 7.4592 -1.5974 3.0957 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7353 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7354 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7355 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7356 3 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7357 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7358 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7359 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7360 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7361 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7362 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7363 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7364 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7365 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7366 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7367 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7368 6 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7369 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7370 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7371 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7372 19 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7373 19 22 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7374 18 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7375 16 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7376 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7377 > <reactant_uuid> (119) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7378 4159bb0d-6115-4ec7-9e6a-29bb2ddc39b5 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7379 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7380 > <source_uuid> (119) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7381 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7382 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7383 > <EmbedRMS> (119) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7384 0.10245715094442462 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7385 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7386 > <SourceMolNum> (119) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7387 60 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7388 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7389 > <ConformerNum> (119) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7390 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7391 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7392 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7393 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7394 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7395 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7396 22 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7397 8.2511 -0.2131 0.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7398 6.8183 -0.1048 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7399 6.2098 0.9281 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7400 6.9643 1.8065 -0.8647 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7401 4.8230 1.0687 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7402 4.0065 0.1785 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7403 2.5388 0.3592 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7404 2.0625 1.5287 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7405 1.6519 -0.7605 0.6445 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7406 0.2526 -0.6237 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7407 -0.1967 -0.0587 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7408 -1.5128 0.3815 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7409 -2.4182 0.0941 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7410 -3.6842 0.6689 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7411 -2.0244 -0.7217 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7412 -0.6760 -1.0464 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7413 4.6072 -0.8474 1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7414 6.0086 -1.0083 1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7415 6.6236 -2.1291 2.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7416 7.3503 -2.9645 1.3007 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7417 5.6625 -2.8937 2.7694 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7418 7.4592 -1.5974 3.0957 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7419 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7420 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7421 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7422 3 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7423 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7424 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7425 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7426 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7427 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7428 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7429 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7430 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7431 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7432 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7433 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7434 6 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7435 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7436 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7437 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7438 19 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7439 19 22 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7440 18 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7441 16 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7442 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7443 > <reactant_uuid> (120) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7444 4159bb0d-6115-4ec7-9e6a-29bb2ddc39b5 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7445 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7446 > <source_uuid> (120) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7447 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7448 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7449 > <EmbedRMS> (120) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7450 0.10245715094442462 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7451 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7452 > <SourceMolNum> (120) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7453 60 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7454 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7455 > <ConformerNum> (120) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7456 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7457 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7458 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7459 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7460 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7461 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7462 22 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7463 7.0834 2.1685 1.2555 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7464 6.2398 1.0664 0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7465 4.8502 1.2364 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7466 4.0037 0.1680 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7467 2.5372 0.3645 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7468 2.0602 1.5340 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7469 1.6536 -0.7535 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7470 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7471 -0.1949 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7472 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7473 -2.4174 0.0937 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7474 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7475 -2.0249 -0.7221 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7476 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7477 4.5720 -1.0766 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7478 5.9659 -1.2657 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7479 6.5846 -2.5972 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7480 7.3288 -2.4609 -1.2680 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7481 5.6241 -3.5729 -0.3150 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7482 7.4155 -3.0140 0.9141 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7483 6.7956 -0.1834 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7484 8.1445 -0.3439 0.6152 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7485 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7486 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7487 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7488 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7489 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7490 5 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7491 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7492 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7493 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7494 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7495 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7496 11 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7497 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7498 4 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7499 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7500 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7501 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7502 17 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7503 17 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7504 16 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7505 21 22 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7506 21 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7507 14 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7508 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7509 > <reactant_uuid> (121) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7510 019b6c35-ce6d-478a-8073-d4dc67676e8f |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7511 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7512 > <source_uuid> (121) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7513 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7514 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7515 > <EmbedRMS> (121) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7516 0.09902231348073433 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7517 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7518 > <SourceMolNum> (121) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7519 61 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7520 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7521 > <ConformerNum> (121) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7522 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7523 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7524 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7525 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7526 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7527 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7528 22 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7529 7.0834 2.1685 1.2555 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7530 6.2398 1.0664 0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7531 4.8502 1.2364 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7532 4.0037 0.1680 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7533 2.5372 0.3645 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7534 2.0602 1.5340 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7535 1.6536 -0.7535 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7536 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7537 -0.1949 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7538 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7539 -2.4174 0.0937 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7540 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7541 -2.0249 -0.7221 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7542 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7543 4.5720 -1.0766 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7544 5.9659 -1.2657 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7545 6.5846 -2.5972 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7546 7.3288 -2.4609 -1.2680 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7547 5.6241 -3.5729 -0.3150 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7548 7.4155 -3.0140 0.9141 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7549 6.7956 -0.1834 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7550 8.1445 -0.3439 0.6152 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7551 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7552 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7553 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7554 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7555 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7556 5 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7557 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7558 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7559 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7560 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7561 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7562 11 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7563 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7564 4 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7565 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7566 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7567 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7568 17 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7569 17 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7570 16 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7571 21 22 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7572 21 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7573 14 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7574 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7575 > <reactant_uuid> (122) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7576 019b6c35-ce6d-478a-8073-d4dc67676e8f |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7577 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7578 > <source_uuid> (122) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7579 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7580 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7581 > <EmbedRMS> (122) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7582 0.09902231348073433 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7583 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7584 > <SourceMolNum> (122) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7585 61 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7586 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7587 > <ConformerNum> (122) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7588 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7589 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7590 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7591 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7592 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7593 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7594 22 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7595 6.5556 -2.4066 -0.4197 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7596 5.9930 -1.1892 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7597 6.8122 -0.1698 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7598 8.3182 -0.3236 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7599 8.6317 -1.4400 1.4890 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7600 8.8439 -0.4637 -0.5371 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7601 8.9175 0.7747 1.3280 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7602 6.2037 1.0091 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7603 4.8214 1.1755 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7604 4.0021 0.1672 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7605 2.5367 0.3646 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7606 2.0617 1.5348 0.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7607 1.6538 -0.7525 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7608 0.2538 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7609 -0.1950 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7610 -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7611 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7612 -3.6831 0.6692 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7613 -2.0247 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7614 -0.6768 -1.0475 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7615 4.5971 -1.0092 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7616 3.8265 -1.9686 -0.5340 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7617 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7618 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7619 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7620 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7621 4 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7622 4 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7623 3 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7624 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7625 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7626 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7627 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7628 11 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7629 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7630 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7631 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7632 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7633 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7634 17 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7635 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7636 10 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7637 21 22 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7638 21 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7639 20 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7640 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7641 > <reactant_uuid> (123) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7642 4b1a9a3c-f701-45e4-9b3f-aae434e0a374 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7643 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7644 > <source_uuid> (123) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7645 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7646 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7647 > <EmbedRMS> (123) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7648 0.09816736556076248 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7649 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7650 > <SourceMolNum> (123) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7651 62 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7652 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7653 > <ConformerNum> (123) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7654 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7655 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7656 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7657 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7658 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7659 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7660 22 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7661 6.5556 -2.4066 -0.4197 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7662 5.9930 -1.1892 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7663 6.8122 -0.1698 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7664 8.3182 -0.3236 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7665 8.6317 -1.4400 1.4890 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7666 8.8439 -0.4637 -0.5371 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7667 8.9175 0.7747 1.3280 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7668 6.2037 1.0091 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7669 4.8214 1.1755 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7670 4.0021 0.1672 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7671 2.5367 0.3646 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7672 2.0617 1.5348 0.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7673 1.6538 -0.7525 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7674 0.2538 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7675 -0.1950 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7676 -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7677 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7678 -3.6831 0.6692 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7679 -2.0247 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7680 -0.6768 -1.0475 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7681 4.5971 -1.0092 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7682 3.8265 -1.9686 -0.5340 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7683 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7684 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7685 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7686 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7687 4 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7688 4 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7689 3 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7690 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7691 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7692 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7693 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7694 11 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7695 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7696 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7697 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7698 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7699 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7700 17 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7701 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7702 10 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7703 21 22 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7704 21 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7705 20 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7706 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7707 > <reactant_uuid> (124) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7708 4b1a9a3c-f701-45e4-9b3f-aae434e0a374 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7709 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7710 > <source_uuid> (124) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7711 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7712 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7713 > <EmbedRMS> (124) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7714 0.09816736556076248 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7715 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7716 > <SourceMolNum> (124) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7717 62 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7718 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7719 > <ConformerNum> (124) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7720 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7721 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7722 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7723 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7724 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7725 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7726 22 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7727 8.1897 -0.4747 0.2223 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7728 6.7791 -0.2638 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7729 5.8912 -1.1015 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7730 4.5186 -0.8884 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7731 3.9990 0.1589 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7732 2.5354 0.3696 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7733 2.0593 1.5378 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7734 1.6555 -0.7522 0.6473 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7735 0.2548 -0.6261 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7736 -0.1954 -0.0604 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7737 -1.5115 0.3804 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7738 -2.4169 0.0933 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7739 -3.6829 0.6684 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7740 -2.0229 -0.7224 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7741 -0.6743 -1.0474 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7742 4.8874 0.9800 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7743 4.3698 2.0727 2.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7744 3.2514 1.6373 2.9042 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7745 4.0445 3.1905 1.4694 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7746 5.3100 2.4358 3.1630 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7747 6.2822 0.7786 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7748 7.1685 1.5966 1.7718 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7749 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7750 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7751 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7752 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7753 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7754 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7755 6 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7756 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7757 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7758 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7759 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7760 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7761 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7762 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7763 5 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7764 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7765 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7766 17 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7767 17 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7768 16 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7769 21 22 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7770 21 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7771 15 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7772 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7773 > <reactant_uuid> (125) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7774 9642a632-7d42-4e7e-9e1e-55575048fc5c |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7775 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7776 > <source_uuid> (125) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7777 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7778 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7779 > <EmbedRMS> (125) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7780 0.10074882041839807 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7781 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7782 > <SourceMolNum> (125) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7783 63 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7784 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7785 > <ConformerNum> (125) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7786 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7787 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7788 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7789 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7790 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7791 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7792 22 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7793 8.1897 -0.4747 0.2223 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7794 6.7791 -0.2638 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7795 5.8912 -1.1015 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7796 4.5186 -0.8884 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7797 3.9990 0.1589 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7798 2.5354 0.3696 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7799 2.0593 1.5378 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7800 1.6555 -0.7522 0.6473 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7801 0.2548 -0.6261 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7802 -0.1954 -0.0604 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7803 -1.5115 0.3804 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7804 -2.4169 0.0933 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7805 -3.6829 0.6684 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7806 -2.0229 -0.7224 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7807 -0.6743 -1.0474 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7808 4.8874 0.9800 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7809 4.3698 2.0727 2.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7810 3.2514 1.6373 2.9042 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7811 4.0445 3.1905 1.4694 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7812 5.3100 2.4358 3.1630 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7813 6.2822 0.7786 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7814 7.1685 1.5966 1.7718 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7815 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7816 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7817 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7818 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7819 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7820 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7821 6 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7822 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7823 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7824 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7825 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7826 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7827 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7828 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7829 5 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7830 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7831 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7832 17 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7833 17 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7834 16 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7835 21 22 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7836 21 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7837 15 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7838 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7839 > <reactant_uuid> (126) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7840 9642a632-7d42-4e7e-9e1e-55575048fc5c |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7841 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7842 > <source_uuid> (126) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7843 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7844 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7845 > <EmbedRMS> (126) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7846 0.10074882041839807 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7847 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7848 > <SourceMolNum> (126) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7849 63 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7850 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7851 > <ConformerNum> (126) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7852 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7853 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7854 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7855 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7856 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7857 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7858 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7859 9.6035 1.6667 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7860 8.8356 0.4159 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7861 8.6551 0.1000 -1.9465 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7862 8.2744 -0.4477 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7863 6.7859 -0.2555 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7864 5.9133 -1.1105 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7865 4.5342 -0.9075 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7866 3.9975 0.1595 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7867 2.5355 0.3687 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7868 2.0600 1.5374 0.4722 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7869 1.6552 -0.7528 0.6492 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7870 0.2548 -0.6264 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7871 -0.1925 -0.0620 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7872 -1.5074 0.3802 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7873 -2.4158 0.0956 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7874 -3.6855 0.6623 0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7875 -2.0250 -0.7174 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7876 -0.6768 -1.0451 1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7877 4.8756 1.0180 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7878 4.3885 2.0658 2.0955 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7879 6.2615 0.8105 1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7880 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7881 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7882 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7883 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7884 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7885 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7886 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7887 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7888 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7889 9 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7890 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7891 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7892 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7893 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7894 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7895 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7896 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7897 8 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7898 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7899 19 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7900 21 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7901 18 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7902 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7903 > <reactant_uuid> (127) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7904 b4726543-516e-42be-b0ae-bc33d827a6ff |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7905 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7906 > <source_uuid> (127) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7907 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7908 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7909 > <EmbedRMS> (127) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7910 0.10042330705935512 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7911 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7912 > <SourceMolNum> (127) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7913 64 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7914 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7915 > <ConformerNum> (127) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7916 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7917 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7918 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7919 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7920 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7921 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7922 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7923 9.6035 1.6667 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7924 8.8356 0.4159 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7925 8.6551 0.1000 -1.9465 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7926 8.2744 -0.4477 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7927 6.7859 -0.2555 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7928 5.9133 -1.1105 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7929 4.5342 -0.9075 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7930 3.9975 0.1595 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7931 2.5355 0.3687 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7932 2.0600 1.5374 0.4722 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7933 1.6552 -0.7528 0.6492 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7934 0.2548 -0.6264 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7935 -0.1925 -0.0620 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7936 -1.5074 0.3802 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7937 -2.4158 0.0956 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7938 -3.6855 0.6623 0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7939 -2.0250 -0.7174 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7940 -0.6768 -1.0451 1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7941 4.8756 1.0180 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7942 4.3885 2.0658 2.0955 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7943 6.2615 0.8105 1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7944 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7945 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7946 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7947 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7948 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7949 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7950 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7951 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7952 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7953 9 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7954 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7955 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7956 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7957 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7958 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7959 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7960 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7961 8 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7962 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7963 19 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7964 21 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7965 18 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7966 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7967 > <reactant_uuid> (128) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7968 b4726543-516e-42be-b0ae-bc33d827a6ff |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7969 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7970 > <source_uuid> (128) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7971 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7972 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7973 > <EmbedRMS> (128) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7974 0.10042330705935512 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7975 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7976 > <SourceMolNum> (128) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7977 64 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7978 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7979 > <ConformerNum> (128) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7980 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7981 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7982 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7983 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7984 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7985 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7986 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7987 2.1354 1.7214 3.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7988 3.5545 1.2631 3.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7989 4.4636 2.0306 3.8582 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7990 3.8783 -0.1264 3.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7991 4.6374 -0.0810 1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7992 6.0343 -0.2294 1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7993 6.7814 -0.1525 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7994 6.1494 0.0834 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7995 4.7591 0.2477 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7996 4.1453 0.4885 -1.9106 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7997 3.9912 0.1662 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7998 2.5340 0.3648 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
7999 2.0679 1.5369 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8000 1.6554 -0.7561 0.6391 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8001 0.2548 -0.6259 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8002 -0.1969 -0.0603 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8003 -1.5128 0.3805 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8004 -2.4169 0.0934 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8005 -3.6832 0.6678 0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8006 -2.0213 -0.7214 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8007 -0.6722 -1.0459 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8008 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8009 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8010 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8011 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8012 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8013 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8014 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8015 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8016 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8017 9 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8018 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8019 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8020 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8021 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8022 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8023 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8024 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8025 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8026 18 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8027 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8028 11 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8029 21 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8030 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8031 > <reactant_uuid> (129) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8032 05704f4a-ec21-4ee8-807c-e7c909d884e5 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8033 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8034 > <source_uuid> (129) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8035 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8036 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8037 > <EmbedRMS> (129) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8038 0.09994443129774508 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8039 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8040 > <SourceMolNum> (129) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8041 65 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8042 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8043 > <ConformerNum> (129) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8044 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8045 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8046 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8047 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8048 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8049 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8050 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8051 2.1354 1.7214 3.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8052 3.5545 1.2631 3.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8053 4.4636 2.0306 3.8582 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8054 3.8783 -0.1264 3.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8055 4.6374 -0.0810 1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8056 6.0343 -0.2294 1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8057 6.7814 -0.1525 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8058 6.1494 0.0834 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8059 4.7591 0.2477 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8060 4.1453 0.4885 -1.9106 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8061 3.9912 0.1662 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8062 2.5340 0.3648 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8063 2.0679 1.5369 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8064 1.6554 -0.7561 0.6391 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8065 0.2548 -0.6259 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8066 -0.1969 -0.0603 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8067 -1.5128 0.3805 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8068 -2.4169 0.0934 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8069 -3.6832 0.6678 0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8070 -2.0213 -0.7214 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8071 -0.6722 -1.0459 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8072 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8073 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8074 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8075 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8076 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8077 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8078 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8079 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8080 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8081 9 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8082 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8083 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8084 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8085 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8086 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8087 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8088 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8089 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8090 18 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8091 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8092 11 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8093 21 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8094 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8095 > <reactant_uuid> (130) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8096 05704f4a-ec21-4ee8-807c-e7c909d884e5 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8097 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8098 > <source_uuid> (130) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8099 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8100 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8101 > <EmbedRMS> (130) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8102 0.09994443129774508 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8103 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8104 > <SourceMolNum> (130) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8105 65 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8106 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8107 > <ConformerNum> (130) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8108 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8109 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8110 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8111 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8112 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8113 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8114 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8115 5.4414 -4.0712 2.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8116 6.4727 -3.1169 2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8117 7.2961 -3.5146 1.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8118 6.5009 -1.6786 2.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8119 5.9333 -0.7974 1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8120 6.7803 -0.1782 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8121 6.2493 0.6155 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8122 4.8631 0.7950 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8123 4.3568 1.5750 -1.4794 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8124 3.9978 0.1688 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8125 2.5363 0.3631 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8126 2.0656 1.5344 0.4749 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8127 1.6533 -0.7555 0.6493 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8128 0.2537 -0.6256 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8129 -0.1930 -0.0611 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8130 -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8131 -2.4163 0.0956 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8132 -3.6861 0.6622 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8133 -2.0257 -0.7176 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8134 -0.6776 -1.0451 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8135 4.5458 -0.6271 1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8136 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8137 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8138 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8139 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8140 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8141 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8142 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8143 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8144 8 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8145 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8146 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8147 11 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8148 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8149 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8150 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8151 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8152 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8153 17 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8154 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8155 10 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8156 21 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8157 20 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8158 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8159 > <reactant_uuid> (131) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8160 9c2c74c3-d8b1-4a60-8b40-f7a73c6b2b67 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8161 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8162 > <source_uuid> (131) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8163 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8164 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8165 > <EmbedRMS> (131) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8166 0.09861187014888761 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8167 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8168 > <SourceMolNum> (131) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8169 66 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8170 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8171 > <ConformerNum> (131) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8172 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8173 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8174 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8175 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8176 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8177 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8178 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8179 5.4414 -4.0712 2.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8180 6.4727 -3.1169 2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8181 7.2961 -3.5146 1.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8182 6.5009 -1.6786 2.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8183 5.9333 -0.7974 1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8184 6.7803 -0.1782 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8185 6.2493 0.6155 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8186 4.8631 0.7950 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8187 4.3568 1.5750 -1.4794 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8188 3.9978 0.1688 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8189 2.5363 0.3631 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8190 2.0656 1.5344 0.4749 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8191 1.6533 -0.7555 0.6493 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8192 0.2537 -0.6256 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8193 -0.1930 -0.0611 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8194 -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8195 -2.4163 0.0956 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8196 -3.6861 0.6622 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8197 -2.0257 -0.7176 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8198 -0.6776 -1.0451 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8199 4.5458 -0.6271 1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8200 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8201 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8202 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8203 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8204 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8205 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8206 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8207 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8208 8 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8209 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8210 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8211 11 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8212 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8213 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8214 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8215 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8216 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8217 17 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8218 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8219 10 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8220 21 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8221 20 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8222 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8223 > <reactant_uuid> (132) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8224 9c2c74c3-d8b1-4a60-8b40-f7a73c6b2b67 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8225 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8226 > <source_uuid> (132) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8227 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8228 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8229 > <EmbedRMS> (132) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8230 0.09861187014888761 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8231 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8232 > <SourceMolNum> (132) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8233 66 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8234 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8235 > <ConformerNum> (132) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8236 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8237 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8238 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8239 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8240 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8241 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8242 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8243 2.0667 1.5353 0.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8244 2.5356 0.3636 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8245 1.6537 -0.7558 0.6477 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8246 0.2540 -0.6257 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8247 -0.1931 -0.0612 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8248 -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8249 -2.4162 0.0956 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8250 -3.6860 0.6621 0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8251 -2.0252 -0.7175 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8252 -0.6770 -1.0450 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8253 3.9954 0.1680 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8254 4.5870 -0.4857 1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8255 3.7992 -0.9320 2.7047 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8256 5.9756 -0.6699 1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8257 6.7790 -0.1970 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8258 6.2042 0.4635 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8259 7.0004 0.9155 -1.4423 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8260 4.8164 0.6518 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8261 4.0735 1.5292 -2.0403 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8262 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8263 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8264 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8265 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8266 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8267 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8268 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8269 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8270 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8271 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8272 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8273 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8274 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8275 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8276 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8277 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8278 16 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8279 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8280 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8281 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8282 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8283 > <reactant_uuid> (133) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8284 b015ea5c-ea0e-40cd-bfec-427b6d6defcc |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8285 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8286 > <source_uuid> (133) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8287 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8288 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8289 > <EmbedRMS> (133) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8290 0.09943813996435222 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8291 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8292 > <SourceMolNum> (133) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8293 67 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8294 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8295 > <ConformerNum> (133) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8296 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8297 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8298 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8299 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8300 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8301 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8302 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8303 2.0667 1.5353 0.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8304 2.5356 0.3636 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8305 1.6537 -0.7558 0.6477 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8306 0.2540 -0.6257 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8307 -0.1931 -0.0612 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8308 -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8309 -2.4162 0.0956 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8310 -3.6860 0.6621 0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8311 -2.0252 -0.7175 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8312 -0.6770 -1.0450 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8313 3.9954 0.1680 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8314 4.5870 -0.4857 1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8315 3.7992 -0.9320 2.7047 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8316 5.9756 -0.6699 1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8317 6.7790 -0.1970 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8318 6.2042 0.4635 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8319 7.0004 0.9155 -1.4423 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8320 4.8164 0.6518 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8321 4.0735 1.5292 -2.0403 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8322 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8323 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8324 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8325 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8326 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8327 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8328 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8329 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8330 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8331 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8332 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8333 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8334 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8335 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8336 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8337 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8338 16 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8339 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8340 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8341 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8342 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8343 > <reactant_uuid> (134) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8344 b015ea5c-ea0e-40cd-bfec-427b6d6defcc |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8345 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8346 > <source_uuid> (134) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8347 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8348 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8349 > <EmbedRMS> (134) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8350 0.09943813996435222 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8351 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8352 > <SourceMolNum> (134) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8353 67 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8354 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8355 > <ConformerNum> (134) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8356 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8357 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8358 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8359 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8360 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8361 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8362 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8363 2.0618 1.5348 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8364 2.5368 0.3645 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8365 1.6538 -0.7525 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8366 0.2538 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8367 -0.1949 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8368 -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8369 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8370 -3.6831 0.6693 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8371 -2.0248 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8372 -0.6768 -1.0475 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8373 4.0019 0.1674 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8374 4.8255 1.1825 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8375 6.2096 1.0125 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8376 6.7997 -0.1662 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8377 8.1872 -0.2919 0.7218 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8378 5.9888 -1.1870 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8379 6.7456 -2.8178 -0.5630 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8380 4.5968 -1.0163 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8381 3.8352 -1.9893 -0.5116 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8382 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8383 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8384 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8385 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8386 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8387 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8388 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8389 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8390 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8391 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8392 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8393 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8394 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8395 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8396 14 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8397 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8398 16 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8399 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8400 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8401 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8402 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8403 > <reactant_uuid> (135) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8404 0b6e5925-b152-4b5b-9478-f77f849b02f4 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8405 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8406 > <source_uuid> (135) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8407 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8408 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8409 > <EmbedRMS> (135) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8410 0.0982022900238365 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8411 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8412 > <SourceMolNum> (135) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8413 68 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8414 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8415 > <ConformerNum> (135) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8416 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8417 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8418 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8419 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8420 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8421 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8422 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8423 2.0618 1.5348 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8424 2.5368 0.3645 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8425 1.6538 -0.7525 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8426 0.2538 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8427 -0.1949 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8428 -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8429 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8430 -3.6831 0.6693 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8431 -2.0248 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8432 -0.6768 -1.0475 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8433 4.0019 0.1674 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8434 4.8255 1.1825 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8435 6.2096 1.0125 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8436 6.7997 -0.1662 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8437 8.1872 -0.2919 0.7218 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8438 5.9888 -1.1870 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8439 6.7456 -2.8178 -0.5630 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8440 4.5968 -1.0163 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8441 3.8352 -1.9893 -0.5116 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8442 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8443 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8444 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8445 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8446 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8447 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8448 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8449 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8450 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8451 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8452 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8453 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8454 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8455 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8456 14 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8457 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8458 16 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8459 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8460 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8461 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8462 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8463 > <reactant_uuid> (136) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8464 0b6e5925-b152-4b5b-9478-f77f849b02f4 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8465 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8466 > <source_uuid> (136) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8467 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8468 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8469 > <EmbedRMS> (136) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8470 0.0982022900238365 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8471 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8472 > <SourceMolNum> (136) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8473 68 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8474 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8475 > <ConformerNum> (136) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8476 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8477 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8478 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8479 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8480 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8481 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8482 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8483 2.0623 1.5352 0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8484 2.5365 0.3646 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8485 1.6537 -0.7521 0.6536 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8486 0.2538 -0.6267 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8487 -0.1950 -0.0611 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8488 -1.5111 0.3801 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8489 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8490 -3.6831 0.6692 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8491 -2.0247 -0.7222 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8492 -0.6767 -1.0476 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8493 4.0018 0.1669 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8494 4.8091 1.1541 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8495 6.1920 0.9900 1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8496 6.7910 -0.1563 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8497 8.1375 -0.3001 0.7616 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8498 6.0095 -1.1461 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8499 6.8909 -2.6947 -0.6450 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8500 4.6091 -0.9847 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8501 3.8157 -1.9381 -0.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8502 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8503 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8504 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8505 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8506 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8507 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8508 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8509 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8510 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8511 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8512 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8513 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8514 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8515 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8516 14 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8517 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8518 16 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8519 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8520 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8521 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8522 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8523 > <reactant_uuid> (137) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8524 78c43da5-eae6-4ce0-8f69-39a3185c1486 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8525 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8526 > <source_uuid> (137) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8527 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8528 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8529 > <EmbedRMS> (137) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8530 0.09788942500547246 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8531 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8532 > <SourceMolNum> (137) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8533 69 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8534 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8535 > <ConformerNum> (137) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8536 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8537 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8538 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8539 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8540 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8541 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8542 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8543 2.0623 1.5352 0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8544 2.5365 0.3646 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8545 1.6537 -0.7521 0.6536 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8546 0.2538 -0.6267 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8547 -0.1950 -0.0611 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8548 -1.5111 0.3801 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8549 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8550 -3.6831 0.6692 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8551 -2.0247 -0.7222 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8552 -0.6767 -1.0476 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8553 4.0018 0.1669 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8554 4.8091 1.1541 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8555 6.1920 0.9900 1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8556 6.7910 -0.1563 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8557 8.1375 -0.3001 0.7616 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8558 6.0095 -1.1461 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8559 6.8909 -2.6947 -0.6450 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8560 4.6091 -0.9847 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8561 3.8157 -1.9381 -0.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8562 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8563 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8564 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8565 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8566 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8567 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8568 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8569 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8570 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8571 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8572 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8573 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8574 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8575 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8576 14 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8577 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8578 16 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8579 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8580 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8581 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8582 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8583 > <reactant_uuid> (138) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8584 78c43da5-eae6-4ce0-8f69-39a3185c1486 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8585 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8586 > <source_uuid> (138) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8587 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8588 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8589 > <EmbedRMS> (138) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8590 0.09788942500547246 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8591 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8592 > <SourceMolNum> (138) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8593 69 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8594 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8595 > <ConformerNum> (138) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8596 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8597 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8598 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8599 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8600 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8601 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8602 21 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8603 2.0606 1.5339 0.4813 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8604 2.5372 0.3643 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8605 1.6537 -0.7537 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8606 0.2538 -0.6264 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8607 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8608 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8609 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8610 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8611 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8612 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8613 4.0029 0.1685 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8614 4.5757 -1.0968 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8615 5.9754 -1.2877 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8616 6.5782 -2.6356 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8617 6.6353 -3.3953 1.1385 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8618 6.7665 -0.1924 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8619 8.1073 -0.1395 0.7179 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8620 8.3329 1.1500 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8621 7.2008 1.8840 1.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8622 6.2230 1.0221 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8623 4.8513 1.2516 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8624 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8625 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8626 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8627 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8628 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8629 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8630 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8631 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8632 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8633 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8634 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8635 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8636 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8637 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8638 13 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8639 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8640 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8641 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8642 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8643 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8644 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8645 21 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8646 20 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8647 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8648 > <reactant_uuid> (139) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8649 e8e507bf-37f3-4802-a3b7-f9c04f3294b9 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8650 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8651 > <source_uuid> (139) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8652 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8653 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8654 > <EmbedRMS> (139) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8655 0.09902659388136201 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8656 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8657 > <SourceMolNum> (139) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8658 70 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8659 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8660 > <ConformerNum> (139) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8661 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8662 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8663 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8664 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8665 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8666 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8667 21 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8668 2.0606 1.5339 0.4813 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8669 2.5372 0.3643 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8670 1.6537 -0.7537 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8671 0.2538 -0.6264 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8672 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8673 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8674 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8675 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8676 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8677 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8678 4.0029 0.1685 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8679 4.5757 -1.0968 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8680 5.9754 -1.2877 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8681 6.5782 -2.6356 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8682 6.6353 -3.3953 1.1385 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8683 6.7665 -0.1924 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8684 8.1073 -0.1395 0.7179 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8685 8.3329 1.1500 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8686 7.2008 1.8840 1.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8687 6.2230 1.0221 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8688 4.8513 1.2516 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8689 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8690 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8691 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8692 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8693 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8694 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8695 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8696 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8697 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8698 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8699 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8700 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8701 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8702 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8703 13 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8704 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8705 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8706 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8707 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8708 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8709 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8710 21 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8711 20 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8712 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8713 > <reactant_uuid> (140) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8714 e8e507bf-37f3-4802-a3b7-f9c04f3294b9 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8715 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8716 > <source_uuid> (140) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8717 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8718 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8719 > <EmbedRMS> (140) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8720 0.09902659388136201 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8721 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8722 > <SourceMolNum> (140) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8723 70 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8724 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8725 > <ConformerNum> (140) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8726 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8727 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8728 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8729 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8730 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8731 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8732 20 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8733 2.0604 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8734 2.5373 0.3643 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8735 1.6537 -0.7537 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8736 0.2538 -0.6264 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8737 -0.1948 -0.0608 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8738 -1.5109 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8739 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8740 -3.6831 0.6694 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8741 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8742 -0.6771 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8743 4.0031 0.1685 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8744 4.8604 1.2612 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8745 6.2582 1.0950 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8746 7.3344 2.4712 1.2704 S 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8747 6.7653 -0.1716 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8748 8.0415 -0.5774 0.5529 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8749 7.9613 -1.8871 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8750 6.6871 -2.3243 0.0411 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8751 5.9554 -1.2218 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8752 4.5698 -1.0965 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8753 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8754 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8755 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8756 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8757 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8758 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8759 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8760 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8761 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8762 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8763 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8764 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8765 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8766 13 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8767 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8768 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8769 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8770 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8771 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8772 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8773 20 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8774 19 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8775 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8776 > <reactant_uuid> (141) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8777 2d0a1c54-9f3e-493f-9a2a-f55c83bfa825 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8778 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8779 > <source_uuid> (141) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8780 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8781 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8782 > <EmbedRMS> (141) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8783 0.0991355831309629 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8784 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8785 > <SourceMolNum> (141) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8786 71 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8787 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8788 > <ConformerNum> (141) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8789 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8790 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8791 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8792 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8793 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8794 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8795 20 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8796 2.0604 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8797 2.5373 0.3643 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8798 1.6537 -0.7537 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8799 0.2538 -0.6264 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8800 -0.1948 -0.0608 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8801 -1.5109 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8802 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8803 -3.6831 0.6694 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8804 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8805 -0.6771 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8806 4.0031 0.1685 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8807 4.8604 1.2612 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8808 6.2582 1.0950 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8809 7.3344 2.4712 1.2704 S 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8810 6.7653 -0.1716 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8811 8.0415 -0.5774 0.5529 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8812 7.9613 -1.8871 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8813 6.6871 -2.3243 0.0411 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8814 5.9554 -1.2218 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8815 4.5698 -1.0965 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8816 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8817 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8818 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8819 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8820 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8821 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8822 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8823 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8824 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8825 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8826 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8827 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8828 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8829 13 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8830 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8831 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8832 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8833 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8834 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8835 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8836 20 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8837 19 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8838 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8839 > <reactant_uuid> (142) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8840 2d0a1c54-9f3e-493f-9a2a-f55c83bfa825 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8841 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8842 > <source_uuid> (142) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8843 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8844 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8845 > <EmbedRMS> (142) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8846 0.0991355831309629 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8847 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8848 > <SourceMolNum> (142) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8849 71 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8850 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8851 > <ConformerNum> (142) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8852 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8853 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8854 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8855 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8856 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8857 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8858 20 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8859 2.0615 1.5351 0.4813 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8860 2.5363 0.3651 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8861 1.6537 -0.7520 0.6553 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8862 0.2539 -0.6267 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8863 -0.1922 -0.0626 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8864 -1.5070 0.3799 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8865 -2.4162 0.0957 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8866 -3.6857 0.6628 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8867 -2.0265 -0.7174 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8868 -0.6789 -1.0451 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8869 4.0012 0.1651 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8870 4.6178 -0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8871 3.8472 -1.9806 -0.6218 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8872 6.0245 -1.1594 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8873 6.8314 -0.1703 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8874 6.2001 0.9633 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8875 6.7558 2.0228 1.7557 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8876 5.7039 2.8209 2.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8877 4.5084 2.3056 1.6661 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8878 4.8485 1.1322 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8879 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8880 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8881 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8882 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8883 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8884 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8885 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8886 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8887 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8888 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8889 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8890 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8891 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8892 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8893 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8894 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8895 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8896 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8897 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8898 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8899 20 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8900 20 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8901 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8902 > <reactant_uuid> (143) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8903 63dae275-6c1b-4402-8beb-8b597b89e012 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8904 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8905 > <source_uuid> (143) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8906 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8907 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8908 > <EmbedRMS> (143) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8909 0.09772439060991783 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8910 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8911 > <SourceMolNum> (143) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8912 72 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8913 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8914 > <ConformerNum> (143) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8915 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8916 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8917 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8918 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8919 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8920 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8921 20 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8922 2.0615 1.5351 0.4813 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8923 2.5363 0.3651 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8924 1.6537 -0.7520 0.6553 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8925 0.2539 -0.6267 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8926 -0.1922 -0.0626 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8927 -1.5070 0.3799 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8928 -2.4162 0.0957 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8929 -3.6857 0.6628 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8930 -2.0265 -0.7174 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8931 -0.6789 -1.0451 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8932 4.0012 0.1651 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8933 4.6178 -0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8934 3.8472 -1.9806 -0.6218 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8935 6.0245 -1.1594 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8936 6.8314 -0.1703 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8937 6.2001 0.9633 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8938 6.7558 2.0228 1.7557 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8939 5.7039 2.8209 2.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8940 4.5084 2.3056 1.6661 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8941 4.8485 1.1322 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8942 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8943 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8944 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8945 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8946 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8947 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8948 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8949 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8950 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8951 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8952 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8953 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8954 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8955 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8956 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8957 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8958 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8959 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8960 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8961 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8962 20 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8963 20 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8964 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8965 > <reactant_uuid> (144) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8966 63dae275-6c1b-4402-8beb-8b597b89e012 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8967 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8968 > <source_uuid> (144) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8969 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8970 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8971 > <EmbedRMS> (144) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8972 0.09772439060991783 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8973 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8974 > <SourceMolNum> (144) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8975 72 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8976 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8977 > <ConformerNum> (144) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8978 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8979 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8980 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8981 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8982 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8983 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8984 21 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8985 9.4800 0.4890 -1.5115 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8986 8.2138 0.3356 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8987 7.0515 0.7588 -1.4368 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8988 6.1414 0.4176 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8989 4.7655 0.6172 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8990 3.9924 0.1684 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8991 2.5361 0.3635 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8992 2.0686 1.5353 0.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8993 1.6540 -0.7569 0.6436 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8994 0.2541 -0.6252 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8995 -0.1938 -0.0611 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8996 -1.5086 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8997 -2.4162 0.0955 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8998 -3.6862 0.6617 0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
8999 -2.0245 -0.7173 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9000 -0.6759 -1.0444 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9001 4.6342 -0.4408 1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9002 3.6666 -0.9512 3.2405 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9003 6.0316 -0.6225 1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9004 6.7461 -0.1817 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9005 8.0658 -0.2417 0.3418 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9006 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9007 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9008 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9009 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9010 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9011 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9012 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9013 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9014 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9015 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9016 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9017 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9018 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9019 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9020 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9021 6 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9022 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9023 17 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9024 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9025 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9026 21 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9027 20 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9028 16 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9029 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9030 > <reactant_uuid> (145) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9031 700c1cfd-2735-42e8-bc6e-b2eac447290c |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9032 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9033 > <source_uuid> (145) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9034 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9035 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9036 > <EmbedRMS> (145) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9037 0.10085118763310628 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9038 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9039 > <SourceMolNum> (145) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9040 73 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9041 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9042 > <ConformerNum> (145) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9043 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9044 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9045 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9046 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9047 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9048 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9049 21 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9050 9.4800 0.4890 -1.5115 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9051 8.2138 0.3356 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9052 7.0515 0.7588 -1.4368 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9053 6.1414 0.4176 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9054 4.7655 0.6172 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9055 3.9924 0.1684 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9056 2.5361 0.3635 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9057 2.0686 1.5353 0.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9058 1.6540 -0.7569 0.6436 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9059 0.2541 -0.6252 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9060 -0.1938 -0.0611 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9061 -1.5086 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9062 -2.4162 0.0955 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9063 -3.6862 0.6617 0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9064 -2.0245 -0.7173 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9065 -0.6759 -1.0444 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9066 4.6342 -0.4408 1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9067 3.6666 -0.9512 3.2405 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9068 6.0316 -0.6225 1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9069 6.7461 -0.1817 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9070 8.0658 -0.2417 0.3418 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9071 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9072 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9073 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9074 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9075 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9076 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9077 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9078 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9079 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9080 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9081 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9082 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9083 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9084 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9085 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9086 6 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9087 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9088 17 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9089 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9090 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9091 21 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9092 20 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9093 16 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9094 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9095 > <reactant_uuid> (146) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9096 700c1cfd-2735-42e8-bc6e-b2eac447290c |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9097 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9098 > <source_uuid> (146) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9099 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9100 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9101 > <EmbedRMS> (146) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9102 0.10085118763310628 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9103 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9104 > <SourceMolNum> (146) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9105 73 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9106 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9107 > <ConformerNum> (146) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9108 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9109 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9110 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9111 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9112 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9113 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9114 18 19 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9115 9.3958 -0.3515 0.6057 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9116 8.2443 -0.2373 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9117 6.8119 -0.0952 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9118 6.2217 0.9817 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9119 4.8308 1.1209 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9120 4.0083 0.1801 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9121 2.5392 0.3584 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9122 2.0616 1.5276 0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9123 1.6515 -0.7608 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9124 0.2524 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9125 -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9126 -1.5127 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9127 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9128 -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9129 -2.0248 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9130 -0.6766 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9131 4.6138 -0.8939 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9132 6.0057 -1.0298 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9133 1 2 3 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9134 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9135 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9136 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9137 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9138 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9139 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9140 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9141 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9142 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9143 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9144 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9145 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9146 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9147 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9148 6 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9149 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9150 18 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9151 16 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9152 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9153 > <reactant_uuid> (147) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9154 4b8b0bd8-b348-48d0-a274-308595350a49 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9155 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9156 > <source_uuid> (147) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9157 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9158 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9159 > <EmbedRMS> (147) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9160 0.10258608529506909 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9161 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9162 > <SourceMolNum> (147) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9163 74 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9164 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9165 > <ConformerNum> (147) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9166 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9167 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9168 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9169 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9170 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9171 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9172 18 19 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9173 9.3958 -0.3515 0.6057 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9174 8.2443 -0.2373 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9175 6.8119 -0.0952 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9176 6.2217 0.9817 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9177 4.8308 1.1209 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9178 4.0083 0.1801 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9179 2.5392 0.3584 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9180 2.0616 1.5276 0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9181 1.6515 -0.7608 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9182 0.2524 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9183 -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9184 -1.5127 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9185 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9186 -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9187 -2.0248 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9188 -0.6766 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9189 4.6138 -0.8939 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9190 6.0057 -1.0298 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9191 1 2 3 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9192 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9193 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9194 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9195 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9196 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9197 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9198 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9199 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9200 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9201 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9202 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9203 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9204 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9205 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9206 6 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9207 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9208 18 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9209 16 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9210 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9211 > <reactant_uuid> (148) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9212 4b8b0bd8-b348-48d0-a274-308595350a49 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9213 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9214 > <source_uuid> (148) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9215 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9216 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9217 > <EmbedRMS> (148) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9218 0.10258608529506909 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9219 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9220 > <SourceMolNum> (148) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9221 74 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9222 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9223 > <ConformerNum> (148) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9224 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9225 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9226 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9227 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9228 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9229 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9230 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9231 2.0617 1.5347 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9232 2.5368 0.3645 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9233 1.6538 -0.7526 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9234 0.2538 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9235 -0.1949 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9236 -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9237 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9238 -3.6831 0.6693 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9239 -2.0248 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9240 -0.6768 -1.0474 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9241 4.0019 0.1675 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9242 4.8288 1.1878 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9243 6.2163 1.0195 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9244 7.0124 2.0406 1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9245 6.7923 -0.1704 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9246 5.9847 -1.1845 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9247 6.5520 -2.3273 -0.3437 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9248 4.5960 -1.0207 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9249 3.8435 -2.0046 -0.4955 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9250 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9251 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9252 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9253 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9254 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9255 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9256 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9257 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9258 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9259 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9260 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9261 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9262 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9263 13 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9264 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9265 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9266 16 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9267 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9268 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9269 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9270 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9271 > <reactant_uuid> (149) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9272 3921ace2-0c0b-40d4-a6fc-f67979805164 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9273 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9274 > <source_uuid> (149) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9275 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9276 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9277 > <EmbedRMS> (149) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9278 0.09824682959646563 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9279 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9280 > <SourceMolNum> (149) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9281 75 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9282 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9283 > <ConformerNum> (149) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9284 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9285 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9286 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9287 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9288 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9289 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9290 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9291 2.0617 1.5347 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9292 2.5368 0.3645 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9293 1.6538 -0.7526 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9294 0.2538 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9295 -0.1949 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9296 -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9297 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9298 -3.6831 0.6693 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9299 -2.0248 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9300 -0.6768 -1.0474 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9301 4.0019 0.1675 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9302 4.8288 1.1878 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9303 6.2163 1.0195 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9304 7.0124 2.0406 1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9305 6.7923 -0.1704 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9306 5.9847 -1.1845 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9307 6.5520 -2.3273 -0.3437 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9308 4.5960 -1.0207 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9309 3.8435 -2.0046 -0.4955 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9310 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9311 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9312 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9313 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9314 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9315 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9316 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9317 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9318 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9319 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9320 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9321 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9322 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9323 13 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9324 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9325 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9326 16 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9327 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9328 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9329 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9330 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9331 > <reactant_uuid> (150) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9332 3921ace2-0c0b-40d4-a6fc-f67979805164 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9333 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9334 > <source_uuid> (150) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9335 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9336 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9337 > <EmbedRMS> (150) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9338 0.09824682959646563 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9339 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9340 > <SourceMolNum> (150) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9341 75 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9342 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9343 > <ConformerNum> (150) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9344 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9345 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9346 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9347 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9348 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9349 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9350 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9351 2.0606 1.5352 0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9352 2.5365 0.3657 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9353 1.6539 -0.7521 0.6544 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9354 0.2540 -0.6266 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9355 -0.1923 -0.0625 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9356 -1.5071 0.3799 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9357 -2.4162 0.0957 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9358 -3.6858 0.6627 0.1322 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9359 -2.0264 -0.7174 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9360 -0.6787 -1.0450 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9361 4.0017 0.1642 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9362 4.5814 -0.9981 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9363 3.8171 -1.9366 -0.6285 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9364 5.9660 -1.1840 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9365 6.7878 -0.2192 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9366 6.2293 0.9443 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9367 7.0438 1.9131 1.7376 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9368 4.8428 1.1387 1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9369 4.3225 2.2668 1.6623 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9370 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9371 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9372 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9373 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9374 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9375 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9376 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9377 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9378 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9379 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9380 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9381 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9382 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9383 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9384 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9385 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9386 16 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9387 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9388 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9389 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9390 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9391 > <reactant_uuid> (151) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9392 a21654e5-23ce-465b-95b1-b6582afd3a52 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9393 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9394 > <source_uuid> (151) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9395 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9396 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9397 > <EmbedRMS> (151) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9398 0.09807414765860711 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9399 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9400 > <SourceMolNum> (151) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9401 76 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9402 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9403 > <ConformerNum> (151) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9404 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9405 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9406 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9407 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9408 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9409 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9410 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9411 2.0606 1.5352 0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9412 2.5365 0.3657 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9413 1.6539 -0.7521 0.6544 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9414 0.2540 -0.6266 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9415 -0.1923 -0.0625 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9416 -1.5071 0.3799 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9417 -2.4162 0.0957 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9418 -3.6858 0.6627 0.1322 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9419 -2.0264 -0.7174 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9420 -0.6787 -1.0450 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9421 4.0017 0.1642 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9422 4.5814 -0.9981 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9423 3.8171 -1.9366 -0.6285 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9424 5.9660 -1.1840 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9425 6.7878 -0.2192 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9426 6.2293 0.9443 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9427 7.0438 1.9131 1.7376 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9428 4.8428 1.1387 1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9429 4.3225 2.2668 1.6623 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9430 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9431 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9432 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9433 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9434 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9435 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9436 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9437 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9438 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9439 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9440 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9441 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9442 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9443 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9444 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9445 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9446 16 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9447 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9448 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9449 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9450 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9451 > <reactant_uuid> (152) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9452 a21654e5-23ce-465b-95b1-b6582afd3a52 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9453 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9454 > <source_uuid> (152) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9455 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9456 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9457 > <EmbedRMS> (152) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9458 0.09807414765860711 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9459 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9460 > <SourceMolNum> (152) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9461 76 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9462 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9463 > <ConformerNum> (152) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9464 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9465 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9466 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9467 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9468 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9469 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9470 22 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9471 5.3388 -3.5169 3.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9472 6.3549 -2.3964 3.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9473 5.8045 -0.7938 4.4622 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9474 6.6052 -2.1496 2.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9475 7.3444 -2.9566 1.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9476 6.0080 -1.0136 1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9477 4.6100 -0.8629 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9478 4.0070 0.1789 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9479 2.5389 0.3584 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9480 2.0623 1.5279 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9481 1.6513 -0.7608 0.6473 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9482 0.2525 -0.6237 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9483 -0.1938 -0.0602 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9484 -1.5086 0.3813 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9485 -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9486 -3.6869 0.6627 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9487 -2.0266 -0.7169 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9488 -0.6787 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9489 4.8247 1.0835 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9490 6.2121 0.9427 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9491 6.8174 -0.0971 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9492 8.2495 -0.1771 0.6074 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9493 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9494 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9495 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9496 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9497 4 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9498 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9499 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9500 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9501 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9502 9 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9503 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9504 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9505 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9506 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9507 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9508 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9509 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9510 8 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9511 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9512 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9513 21 22 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9514 21 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9515 18 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9516 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9517 > <reactant_uuid> (153) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9518 fac2a233-8538-47d5-9331-353750bd138d |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9519 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9520 > <source_uuid> (153) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9521 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9522 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9523 > <EmbedRMS> (153) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9524 0.10198160862580648 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9525 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9526 > <SourceMolNum> (153) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9527 77 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9528 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9529 > <ConformerNum> (153) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9530 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9531 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9532 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9533 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9534 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9535 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9536 22 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9537 5.3388 -3.5169 3.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9538 6.3549 -2.3964 3.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9539 5.8045 -0.7938 4.4622 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9540 6.6052 -2.1496 2.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9541 7.3444 -2.9566 1.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9542 6.0080 -1.0136 1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9543 4.6100 -0.8629 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9544 4.0070 0.1789 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9545 2.5389 0.3584 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9546 2.0623 1.5279 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9547 1.6513 -0.7608 0.6473 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9548 0.2525 -0.6237 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9549 -0.1938 -0.0602 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9550 -1.5086 0.3813 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9551 -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9552 -3.6869 0.6627 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9553 -2.0266 -0.7169 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9554 -0.6787 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9555 4.8247 1.0835 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9556 6.2121 0.9427 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9557 6.8174 -0.0971 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9558 8.2495 -0.1771 0.6074 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9559 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9560 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9561 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9562 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9563 4 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9564 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9565 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9566 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9567 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9568 9 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9569 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9570 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9571 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9572 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9573 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9574 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9575 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9576 8 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9577 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9578 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9579 21 22 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9580 21 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9581 18 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9582 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9583 > <reactant_uuid> (154) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9584 fac2a233-8538-47d5-9331-353750bd138d |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9585 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9586 > <source_uuid> (154) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9587 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9588 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9589 > <EmbedRMS> (154) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9590 0.10198160862580648 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9591 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9592 > <SourceMolNum> (154) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9593 77 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9594 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9595 > <ConformerNum> (154) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9596 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9597 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9598 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9599 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9600 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9601 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9602 22 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9603 3.6829 -3.9274 -2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9604 3.4298 -3.0215 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9605 4.2670 -3.8096 0.5830 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9606 3.8742 -1.5982 -1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9607 3.4935 -1.0273 -2.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9608 4.6478 -0.8039 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9609 6.0573 -0.9355 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9610 6.7744 -1.8420 -1.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9611 6.7804 -0.1438 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9612 6.1319 0.7981 1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9613 4.7516 0.9603 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9614 3.9954 0.1624 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9615 2.5344 0.3665 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9616 2.0660 1.5387 0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9617 1.6540 -0.7488 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9618 0.2543 -0.6272 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9619 -0.1942 -0.0625 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9620 -1.5103 0.3792 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9621 -2.4167 0.0932 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9622 -3.6824 0.6691 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9623 -2.0242 -0.7226 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9624 -0.6763 -1.0481 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9625 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9626 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9627 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9628 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9629 4 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9630 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9631 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9632 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9633 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9634 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9635 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9636 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9637 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9638 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9639 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9640 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9641 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9642 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9643 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9644 19 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9645 21 22 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9646 12 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9647 22 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9648 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9649 > <reactant_uuid> (155) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9650 2835856d-be4b-477d-abd9-612ff2ec7360 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9651 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9652 > <source_uuid> (155) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9653 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9654 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9655 > <EmbedRMS> (155) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9656 0.09655542513647816 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9657 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9658 > <SourceMolNum> (155) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9659 78 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9660 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9661 > <ConformerNum> (155) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9662 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9663 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9664 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9665 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9666 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9667 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9668 22 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9669 3.6829 -3.9274 -2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9670 3.4298 -3.0215 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9671 4.2670 -3.8096 0.5830 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9672 3.8742 -1.5982 -1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9673 3.4935 -1.0273 -2.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9674 4.6478 -0.8039 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9675 6.0573 -0.9355 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9676 6.7744 -1.8420 -1.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9677 6.7804 -0.1438 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9678 6.1319 0.7981 1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9679 4.7516 0.9603 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9680 3.9954 0.1624 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9681 2.5344 0.3665 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9682 2.0660 1.5387 0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9683 1.6540 -0.7488 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9684 0.2543 -0.6272 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9685 -0.1942 -0.0625 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9686 -1.5103 0.3792 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9687 -2.4167 0.0932 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9688 -3.6824 0.6691 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9689 -2.0242 -0.7226 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9690 -0.6763 -1.0481 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9691 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9692 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9693 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9694 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9695 4 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9696 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9697 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9698 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9699 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9700 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9701 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9702 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9703 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9704 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9705 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9706 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9707 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9708 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9709 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9710 19 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9711 21 22 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9712 12 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9713 22 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9714 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9715 > <reactant_uuid> (156) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9716 2835856d-be4b-477d-abd9-612ff2ec7360 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9717 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9718 > <source_uuid> (156) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9719 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9720 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9721 > <EmbedRMS> (156) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9722 0.09655542513647816 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9723 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9724 > <SourceMolNum> (156) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9725 78 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9726 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9727 > <ConformerNum> (156) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9728 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9729 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9730 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9731 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9732 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9733 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9734 22 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9735 8.1040 -1.7903 4.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9736 6.7586 -1.8198 3.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9737 5.7680 -1.5427 4.1854 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9738 6.6076 -2.1890 2.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9739 5.5705 -3.8323 1.9131 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9740 6.0061 -1.0338 1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9741 4.6062 -0.8581 1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9742 4.0064 0.1780 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9743 2.5387 0.3589 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9744 2.0625 1.5285 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9745 1.6514 -0.7605 0.6468 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9746 0.2526 -0.6238 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9747 -0.1939 -0.0603 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9748 -1.5087 0.3812 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9749 -2.4171 0.0962 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9750 -3.6869 0.6626 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9751 -2.0265 -0.7169 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9752 -0.6785 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9753 4.8251 1.0768 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9754 6.2119 0.9478 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9755 6.8182 -0.0833 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9756 8.2514 -0.1185 0.6789 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9757 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9758 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9759 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9760 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9761 4 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9762 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9763 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9764 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9765 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9766 9 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9767 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9768 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9769 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9770 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9771 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9772 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9773 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9774 8 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9775 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9776 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9777 21 22 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9778 21 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9779 18 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9780 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9781 > <reactant_uuid> (157) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9782 6c70fd02-4ea9-4cfd-8f71-a7edef85e88a |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9783 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9784 > <source_uuid> (157) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9785 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9786 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9787 > <EmbedRMS> (157) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9788 0.1019213805560935 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9789 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9790 > <SourceMolNum> (157) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9791 79 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9792 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9793 > <ConformerNum> (157) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9794 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9795 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9796 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9797 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9798 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9799 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9800 22 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9801 8.1040 -1.7903 4.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9802 6.7586 -1.8198 3.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9803 5.7680 -1.5427 4.1854 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9804 6.6076 -2.1890 2.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9805 5.5705 -3.8323 1.9131 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9806 6.0061 -1.0338 1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9807 4.6062 -0.8581 1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9808 4.0064 0.1780 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9809 2.5387 0.3589 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9810 2.0625 1.5285 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9811 1.6514 -0.7605 0.6468 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9812 0.2526 -0.6238 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9813 -0.1939 -0.0603 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9814 -1.5087 0.3812 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9815 -2.4171 0.0962 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9816 -3.6869 0.6626 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9817 -2.0265 -0.7169 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9818 -0.6785 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9819 4.8251 1.0768 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9820 6.2119 0.9478 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9821 6.8182 -0.0833 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9822 8.2514 -0.1185 0.6789 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9823 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9824 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9825 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9826 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9827 4 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9828 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9829 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9830 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9831 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9832 9 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9833 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9834 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9835 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9836 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9837 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9838 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9839 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9840 8 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9841 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9842 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9843 21 22 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9844 21 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9845 18 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9846 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9847 > <reactant_uuid> (158) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9848 6c70fd02-4ea9-4cfd-8f71-a7edef85e88a |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9849 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9850 > <source_uuid> (158) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9851 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9852 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9853 > <EmbedRMS> (158) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9854 0.1019213805560935 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9855 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9856 > <SourceMolNum> (158) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9857 79 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9858 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9859 > <ConformerNum> (158) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9860 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9861 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9862 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9863 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9864 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9865 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9866 22 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9867 4.5788 -0.7992 -3.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9868 4.7797 0.6731 -2.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9869 5.2952 1.3308 -3.8772 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9870 4.2997 1.3446 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9871 4.6251 3.2667 -1.6835 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9872 4.8708 0.6867 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9873 6.2782 0.5307 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9874 7.2376 1.0749 -1.1975 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9875 6.7638 -0.1745 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9876 5.8938 -0.7050 1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9877 4.5225 -0.5287 1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9878 3.9962 0.1677 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9879 2.5350 0.3642 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9880 2.0660 1.5362 0.4771 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9881 1.6538 -0.7546 0.6491 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9882 0.2540 -0.6262 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9883 -0.1951 -0.0600 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9884 -1.5112 0.3807 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9885 -2.4170 0.0935 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9886 -3.6830 0.6687 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9887 -2.0236 -0.7224 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9888 -0.6752 -1.0478 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9889 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9890 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9891 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9892 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9893 4 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9894 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9895 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9896 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9897 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9898 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9899 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9900 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9901 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9902 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9903 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9904 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9905 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9906 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9907 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9908 19 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9909 21 22 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9910 12 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9911 22 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9912 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9913 > <reactant_uuid> (159) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9914 152e4bd6-8c72-4b0b-8643-f1e6620884a6 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9915 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9916 > <source_uuid> (159) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9917 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9918 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9919 > <EmbedRMS> (159) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9920 0.09881368258107032 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9921 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9922 > <SourceMolNum> (159) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9923 80 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9924 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9925 > <ConformerNum> (159) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9926 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9927 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9928 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9929 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9930 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9931 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9932 22 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9933 4.5788 -0.7992 -3.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9934 4.7797 0.6731 -2.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9935 5.2952 1.3308 -3.8772 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9936 4.2997 1.3446 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9937 4.6251 3.2667 -1.6835 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9938 4.8708 0.6867 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9939 6.2782 0.5307 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9940 7.2376 1.0749 -1.1975 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9941 6.7638 -0.1745 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9942 5.8938 -0.7050 1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9943 4.5225 -0.5287 1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9944 3.9962 0.1677 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9945 2.5350 0.3642 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9946 2.0660 1.5362 0.4771 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9947 1.6538 -0.7546 0.6491 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9948 0.2540 -0.6262 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9949 -0.1951 -0.0600 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9950 -1.5112 0.3807 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9951 -2.4170 0.0935 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9952 -3.6830 0.6687 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9953 -2.0236 -0.7224 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9954 -0.6752 -1.0478 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9955 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9956 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9957 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9958 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9959 4 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9960 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9961 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9962 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9963 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9964 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9965 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9966 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9967 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9968 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9969 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9970 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9971 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9972 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9973 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9974 19 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9975 21 22 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9976 12 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9977 22 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9978 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9979 > <reactant_uuid> (160) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9980 152e4bd6-8c72-4b0b-8643-f1e6620884a6 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9981 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9982 > <source_uuid> (160) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9983 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9984 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9985 > <EmbedRMS> (160) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9986 0.09881368258107032 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9987 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9988 > <SourceMolNum> (160) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9989 80 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9990 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9991 > <ConformerNum> (160) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9992 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9993 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9994 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9995 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9996 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9997 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9998 20 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
9999 9.1238 -2.7591 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10000 7.9449 -1.8661 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10001 8.0542 -0.5516 0.5622 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10002 6.7668 -0.1676 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10003 6.2588 1.0960 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10004 4.8614 1.2623 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10005 4.0030 0.1685 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10006 2.5373 0.3643 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10007 2.0605 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10008 1.6537 -0.7538 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10009 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10010 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10011 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10012 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10013 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10014 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10015 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10016 4.5704 -1.0974 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10017 5.9556 -1.2159 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10018 6.6956 -2.2672 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10019 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10020 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10021 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10022 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10023 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10024 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10025 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10026 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10027 8 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10028 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10029 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10030 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10031 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10032 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10033 14 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10034 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10035 7 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10036 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10037 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10038 20 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10039 19 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10040 17 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10041 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10042 > <reactant_uuid> (161) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10043 0091de72-2d4a-4ada-a7e3-bf6201fd2e4e |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10044 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10045 > <source_uuid> (161) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10046 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10047 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10048 > <EmbedRMS> (161) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10049 0.09912710088068215 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10050 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10051 > <SourceMolNum> (161) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10052 81 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10053 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10054 > <ConformerNum> (161) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10055 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10056 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10057 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10058 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10059 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10060 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10061 20 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10062 9.1238 -2.7591 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10063 7.9449 -1.8661 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10064 8.0542 -0.5516 0.5622 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10065 6.7668 -0.1676 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10066 6.2588 1.0960 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10067 4.8614 1.2623 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10068 4.0030 0.1685 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10069 2.5373 0.3643 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10070 2.0605 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10071 1.6537 -0.7538 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10072 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10073 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10074 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10075 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10076 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10077 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10078 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10079 4.5704 -1.0974 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10080 5.9556 -1.2159 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10081 6.6956 -2.2672 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10082 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10083 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10084 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10085 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10086 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10087 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10088 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10089 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10090 8 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10091 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10092 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10093 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10094 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10095 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10096 14 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10097 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10098 7 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10099 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10100 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10101 20 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10102 19 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10103 17 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10104 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10105 > <reactant_uuid> (162) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10106 0091de72-2d4a-4ada-a7e3-bf6201fd2e4e |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10107 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10108 > <source_uuid> (162) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10109 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10110 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10111 > <EmbedRMS> (162) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10112 0.09912710088068215 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10113 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10114 > <SourceMolNum> (162) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10115 81 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10116 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10117 > <ConformerNum> (162) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10118 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10119 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10120 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10121 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10122 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10123 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10124 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10125 2.0662 1.5351 0.4733 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10126 2.5361 0.3637 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10127 1.6540 -0.7558 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10128 0.2540 -0.6255 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10129 -0.1959 -0.0595 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10130 -1.5120 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10131 -2.4173 0.0935 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10132 -3.6833 0.6684 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10133 -2.0232 -0.7223 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10134 -0.6746 -1.0474 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10135 3.9961 0.1688 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10136 4.5751 -0.5340 1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10137 3.8081 -1.0121 2.6287 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10138 5.9589 -0.7129 1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10139 6.7785 -0.1935 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10140 6.2200 0.5133 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10141 7.0425 1.0301 -1.3982 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10142 4.8297 0.7000 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10143 4.0961 1.6389 -1.9779 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10144 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10145 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10146 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10147 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10148 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10149 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10150 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10151 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10152 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10153 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10154 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10155 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10156 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10157 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10158 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10159 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10160 16 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10161 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10162 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10163 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10164 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10165 > <reactant_uuid> (163) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10166 6c99fed3-698c-414e-893d-f3c376da658d |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10167 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10168 > <source_uuid> (163) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10169 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10170 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10171 > <EmbedRMS> (163) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10172 0.09990438413513793 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10173 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10174 > <SourceMolNum> (163) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10175 82 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10176 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10177 > <ConformerNum> (163) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10178 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10179 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10180 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10181 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10182 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10183 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10184 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10185 2.0662 1.5351 0.4733 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10186 2.5361 0.3637 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10187 1.6540 -0.7558 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10188 0.2540 -0.6255 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10189 -0.1959 -0.0595 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10190 -1.5120 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10191 -2.4173 0.0935 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10192 -3.6833 0.6684 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10193 -2.0232 -0.7223 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10194 -0.6746 -1.0474 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10195 3.9961 0.1688 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10196 4.5751 -0.5340 1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10197 3.8081 -1.0121 2.6287 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10198 5.9589 -0.7129 1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10199 6.7785 -0.1935 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10200 6.2200 0.5133 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10201 7.0425 1.0301 -1.3982 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10202 4.8297 0.7000 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10203 4.0961 1.6389 -1.9779 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10204 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10205 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10206 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10207 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10208 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10209 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10210 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10211 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10212 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10213 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10214 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10215 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10216 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10217 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10218 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10219 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10220 16 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10221 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10222 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10223 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10224 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10225 > <reactant_uuid> (164) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10226 6c99fed3-698c-414e-893d-f3c376da658d |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10227 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10228 > <source_uuid> (164) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10229 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10230 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10231 > <EmbedRMS> (164) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10232 0.09990438413513793 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10233 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10234 > <SourceMolNum> (164) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10235 82 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10236 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10237 > <ConformerNum> (164) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10238 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10239 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10240 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10241 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10242 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10243 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10244 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10245 2.0640 1.5330 0.4736 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10246 2.5368 0.3624 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10247 1.6531 -0.7570 0.6464 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10248 0.2534 -0.6250 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10249 -0.1960 -0.0593 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10250 -1.5121 0.3811 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10251 -2.4176 0.0937 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10252 -3.6836 0.6687 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10253 -2.0238 -0.7222 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10254 -0.6754 -1.0472 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10255 4.0013 0.1717 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10256 4.5550 -0.6954 1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10257 5.9369 -0.8464 1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10258 6.7876 -0.1355 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10259 8.1292 -0.3025 0.8715 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10260 6.2609 0.7365 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10261 7.4774 1.6323 -1.3869 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10262 4.8634 0.8995 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10263 4.3262 1.7701 -1.3267 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10264 3.4543 1.3562 -2.1184 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10265 4.7465 3.0771 -1.4107 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10266 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10267 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10268 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10269 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10270 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10271 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10272 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10273 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10274 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10275 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10276 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10277 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10278 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10279 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10280 14 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10281 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10282 16 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10283 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10284 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10285 19 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10286 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10287 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10288 M CHG 2 19 1 21 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10289 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10290 > <reactant_uuid> (165) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10291 c6a27a0e-72bc-4560-ae2f-626e47ed046b |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10292 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10293 > <source_uuid> (165) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10294 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10295 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10296 > <EmbedRMS> (165) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10297 0.1003066553885793 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10298 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10299 > <SourceMolNum> (165) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10300 83 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10301 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10302 > <ConformerNum> (165) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10303 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10304 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10305 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10306 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10307 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10308 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10309 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10310 2.0640 1.5330 0.4736 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10311 2.5368 0.3624 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10312 1.6531 -0.7570 0.6464 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10313 0.2534 -0.6250 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10314 -0.1960 -0.0593 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10315 -1.5121 0.3811 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10316 -2.4176 0.0937 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10317 -3.6836 0.6687 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10318 -2.0238 -0.7222 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10319 -0.6754 -1.0472 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10320 4.0013 0.1717 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10321 4.5550 -0.6954 1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10322 5.9369 -0.8464 1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10323 6.7876 -0.1355 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10324 8.1292 -0.3025 0.8715 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10325 6.2609 0.7365 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10326 7.4774 1.6323 -1.3869 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10327 4.8634 0.8995 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10328 4.3262 1.7701 -1.3267 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10329 3.4543 1.3562 -2.1184 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10330 4.7465 3.0771 -1.4107 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10331 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10332 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10333 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10334 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10335 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10336 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10337 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10338 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10339 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10340 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10341 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10342 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10343 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10344 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10345 14 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10346 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10347 16 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10348 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10349 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10350 19 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10351 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10352 18 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10353 M CHG 2 19 1 21 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10354 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10355 > <reactant_uuid> (166) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10356 c6a27a0e-72bc-4560-ae2f-626e47ed046b |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10357 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10358 > <source_uuid> (166) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10359 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10360 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10361 > <EmbedRMS> (166) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10362 0.1003066553885793 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10363 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10364 > <SourceMolNum> (166) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10365 83 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10366 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10367 > <ConformerNum> (166) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10368 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10369 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10370 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10371 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10372 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10373 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10374 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10375 2.0618 1.5346 0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10376 2.5366 0.3643 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10377 1.6534 -0.7525 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10378 0.2537 -0.6267 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10379 -0.1922 -0.0626 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10380 -1.5070 0.3800 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10381 -2.4163 0.0957 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10382 -3.6858 0.6629 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10383 -2.0268 -0.7173 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10384 -0.6792 -1.0451 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10385 4.0019 0.1667 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10386 4.8260 1.1838 1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10387 6.2092 1.0135 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10388 6.8061 -0.1765 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10389 8.2327 -0.3311 0.7495 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10390 8.9772 0.6690 0.6844 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10391 8.7819 -1.5413 1.1041 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10392 5.9872 -1.1921 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10393 6.7250 -2.7921 -0.6564 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10394 4.5953 -1.0168 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10395 3.8315 -1.9825 -0.5197 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10396 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10397 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10398 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10399 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10400 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10401 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10402 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10403 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10404 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10405 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10406 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10407 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10408 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10409 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10410 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10411 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10412 14 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10413 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10414 18 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10415 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10416 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10417 20 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10418 M CHG 2 15 1 17 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10419 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10420 > <reactant_uuid> (167) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10421 551f7236-c11f-4ea4-9495-4173d815aec8 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10422 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10423 > <source_uuid> (167) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10424 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10425 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10426 > <EmbedRMS> (167) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10427 0.09767308078396052 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10428 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10429 > <SourceMolNum> (167) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10430 84 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10431 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10432 > <ConformerNum> (167) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10433 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10434 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10435 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10436 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10437 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10438 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10439 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10440 2.0618 1.5346 0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10441 2.5366 0.3643 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10442 1.6534 -0.7525 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10443 0.2537 -0.6267 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10444 -0.1922 -0.0626 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10445 -1.5070 0.3800 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10446 -2.4163 0.0957 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10447 -3.6858 0.6629 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10448 -2.0268 -0.7173 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10449 -0.6792 -1.0451 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10450 4.0019 0.1667 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10451 4.8260 1.1838 1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10452 6.2092 1.0135 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10453 6.8061 -0.1765 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10454 8.2327 -0.3311 0.7495 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10455 8.9772 0.6690 0.6844 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10456 8.7819 -1.5413 1.1041 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10457 5.9872 -1.1921 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10458 6.7250 -2.7921 -0.6564 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10459 4.5953 -1.0168 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10460 3.8315 -1.9825 -0.5197 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10461 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10462 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10463 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10464 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10465 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10466 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10467 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10468 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10469 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10470 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10471 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10472 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10473 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10474 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10475 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10476 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10477 14 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10478 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10479 18 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10480 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10481 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10482 20 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10483 M CHG 2 15 1 17 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10484 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10485 > <reactant_uuid> (168) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10486 551f7236-c11f-4ea4-9495-4173d815aec8 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10487 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10488 > <source_uuid> (168) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10489 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10490 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10491 > <EmbedRMS> (168) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10492 0.09767308078396052 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10493 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10494 > <SourceMolNum> (168) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10495 84 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10496 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10497 > <ConformerNum> (168) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10498 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10499 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10500 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10501 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10502 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10503 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10504 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10505 2.0621 1.5377 0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10506 2.5352 0.3675 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10507 1.6547 -0.7525 0.6505 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10508 0.2545 -0.6266 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10509 -0.1925 -0.0622 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10510 -1.5074 0.3801 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10511 -2.4159 0.0955 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10512 -3.6856 0.6623 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10513 -2.0253 -0.7175 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10514 -0.6772 -1.0452 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10515 3.9976 0.1610 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10516 4.8516 0.9996 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10517 4.3324 1.9934 2.2025 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10518 3.3370 1.7426 2.9129 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10519 5.0540 3.1379 2.4529 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10520 6.2427 0.8250 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10521 6.7860 -0.1804 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10522 5.9500 -1.0255 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10523 6.7160 -2.3975 -1.4035 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10524 4.5621 -0.8566 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10525 3.7671 -1.6571 -1.0149 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10526 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10527 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10528 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10529 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10530 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10531 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10532 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10533 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10534 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10535 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10536 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10537 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10538 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10539 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10540 12 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10541 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10542 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10543 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10544 18 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10545 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10546 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10547 20 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10548 M CHG 2 13 1 15 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10549 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10550 > <reactant_uuid> (169) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10551 4301e269-dafd-4e68-8a91-ea6920fd93fb |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10552 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10553 > <source_uuid> (169) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10554 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10555 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10556 > <EmbedRMS> (169) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10557 0.09930940431553616 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10558 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10559 > <SourceMolNum> (169) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10560 85 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10561 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10562 > <ConformerNum> (169) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10563 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10564 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10565 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10566 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10567 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10568 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10569 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10570 2.0621 1.5377 0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10571 2.5352 0.3675 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10572 1.6547 -0.7525 0.6505 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10573 0.2545 -0.6266 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10574 -0.1925 -0.0622 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10575 -1.5074 0.3801 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10576 -2.4159 0.0955 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10577 -3.6856 0.6623 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10578 -2.0253 -0.7175 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10579 -0.6772 -1.0452 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10580 3.9976 0.1610 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10581 4.8516 0.9996 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10582 4.3324 1.9934 2.2025 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10583 3.3370 1.7426 2.9129 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10584 5.0540 3.1379 2.4529 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10585 6.2427 0.8250 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10586 6.7860 -0.1804 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10587 5.9500 -1.0255 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10588 6.7160 -2.3975 -1.4035 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10589 4.5621 -0.8566 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10590 3.7671 -1.6571 -1.0149 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10591 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10592 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10593 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10594 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10595 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10596 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10597 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10598 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10599 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10600 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10601 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10602 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10603 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10604 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10605 12 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10606 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10607 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10608 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10609 18 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10610 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10611 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10612 20 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10613 M CHG 2 13 1 15 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10614 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10615 > <reactant_uuid> (170) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10616 4301e269-dafd-4e68-8a91-ea6920fd93fb |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10617 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10618 > <source_uuid> (170) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10619 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10620 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10621 > <EmbedRMS> (170) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10622 0.09930940431553616 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10623 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10624 > <SourceMolNum> (170) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10625 85 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10626 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10627 > <ConformerNum> (170) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10628 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10629 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10630 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10631 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10632 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10633 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10634 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10635 4.1726 1.8073 2.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10636 4.7834 0.8436 1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10637 6.1660 0.6288 1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10638 6.7694 -0.2908 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10639 6.0142 -1.0086 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10640 6.6765 -1.9965 -1.0467 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10641 6.1375 -3.1017 -1.2621 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10642 7.9933 -1.8209 -1.4056 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10643 4.6245 -0.7475 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10644 3.8268 -1.4093 -1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10645 3.9988 0.1588 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10646 2.5341 0.3689 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10647 2.0623 1.5393 0.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10648 1.6550 -0.7509 0.6486 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10649 0.2546 -0.6267 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10650 -0.1956 -0.0608 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10651 -1.5117 0.3801 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10652 -2.4170 0.0931 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10653 -3.6829 0.6685 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10654 -2.0230 -0.7227 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10655 -0.6745 -1.0478 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10656 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10657 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10658 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10659 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10660 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10661 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10662 6 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10663 5 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10664 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10665 9 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10666 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10667 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10668 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10669 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10670 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10671 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10672 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10673 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10674 18 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10675 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10676 11 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10677 21 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10678 M CHG 2 6 1 8 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10679 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10680 > <reactant_uuid> (171) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10681 284be6b9-a6c9-430b-a8b1-3b7f2009f053 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10682 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10683 > <source_uuid> (171) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10684 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10685 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10686 > <EmbedRMS> (171) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10687 0.09868704423638992 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10688 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10689 > <SourceMolNum> (171) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10690 86 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10691 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10692 > <ConformerNum> (171) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10693 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10694 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10695 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10696 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10697 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10698 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10699 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10700 4.1726 1.8073 2.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10701 4.7834 0.8436 1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10702 6.1660 0.6288 1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10703 6.7694 -0.2908 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10704 6.0142 -1.0086 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10705 6.6765 -1.9965 -1.0467 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10706 6.1375 -3.1017 -1.2621 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10707 7.9933 -1.8209 -1.4056 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10708 4.6245 -0.7475 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10709 3.8268 -1.4093 -1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10710 3.9988 0.1588 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10711 2.5341 0.3689 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10712 2.0623 1.5393 0.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10713 1.6550 -0.7509 0.6486 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10714 0.2546 -0.6267 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10715 -0.1956 -0.0608 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10716 -1.5117 0.3801 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10717 -2.4170 0.0931 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10718 -3.6829 0.6685 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10719 -2.0230 -0.7227 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10720 -0.6745 -1.0478 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10721 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10722 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10723 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10724 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10725 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10726 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10727 6 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10728 5 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10729 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10730 9 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10731 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10732 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10733 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10734 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10735 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10736 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10737 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10738 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10739 18 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10740 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10741 11 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10742 21 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10743 M CHG 2 6 1 8 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10744 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10745 > <reactant_uuid> (172) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10746 284be6b9-a6c9-430b-a8b1-3b7f2009f053 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10747 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10748 > <source_uuid> (172) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10749 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10750 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10751 > <EmbedRMS> (172) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10752 0.09868704423638992 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10753 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10754 > <SourceMolNum> (172) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10755 86 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10756 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10757 > <ConformerNum> (172) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10758 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10759 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10760 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10761 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10762 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10763 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10764 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10765 6.6055 -2.4356 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10766 5.9962 -1.1840 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10767 6.8047 -0.1792 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10768 8.2299 -0.3298 0.8158 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10769 8.7279 -1.4356 1.1105 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10770 9.0418 0.7813 0.8151 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10771 6.2015 1.0018 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10772 4.8210 1.1752 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10773 4.0019 0.1667 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10774 2.5366 0.3643 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10775 2.0618 1.5346 0.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10776 1.6534 -0.7524 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10777 0.2537 -0.6267 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10778 -0.1922 -0.0627 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10779 -1.5070 0.3799 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10780 -2.4163 0.0957 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10781 -3.6858 0.6629 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10782 -2.0268 -0.7173 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10783 -0.6792 -1.0451 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10784 4.5968 -1.0094 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10785 3.8209 -1.9662 -0.5366 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10786 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10787 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10788 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10789 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10790 4 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10791 3 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10792 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10793 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10794 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10795 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10796 10 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10797 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10798 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10799 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10800 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10801 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10802 16 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10803 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10804 9 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10805 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10806 20 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10807 19 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10808 M CHG 2 4 1 6 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10809 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10810 > <reactant_uuid> (173) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10811 750ca5e7-72f2-42cc-a402-2ba5b1f1a686 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10812 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10813 > <source_uuid> (173) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10814 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10815 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10816 > <EmbedRMS> (173) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10817 0.09761672517112815 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10818 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10819 > <SourceMolNum> (173) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10820 87 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10821 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10822 > <ConformerNum> (173) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10823 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10824 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10825 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10826 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10827 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10828 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10829 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10830 6.6055 -2.4356 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10831 5.9962 -1.1840 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10832 6.8047 -0.1792 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10833 8.2299 -0.3298 0.8158 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10834 8.7279 -1.4356 1.1105 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10835 9.0418 0.7813 0.8151 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10836 6.2015 1.0018 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10837 4.8210 1.1752 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10838 4.0019 0.1667 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10839 2.5366 0.3643 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10840 2.0618 1.5346 0.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10841 1.6534 -0.7524 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10842 0.2537 -0.6267 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10843 -0.1922 -0.0627 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10844 -1.5070 0.3799 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10845 -2.4163 0.0957 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10846 -3.6858 0.6629 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10847 -2.0268 -0.7173 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10848 -0.6792 -1.0451 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10849 4.5968 -1.0094 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10850 3.8209 -1.9662 -0.5366 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10851 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10852 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10853 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10854 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10855 4 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10856 3 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10857 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10858 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10859 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10860 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10861 10 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10862 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10863 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10864 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10865 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10866 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10867 16 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10868 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10869 9 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10870 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10871 20 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10872 19 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10873 M CHG 2 4 1 6 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10874 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10875 > <reactant_uuid> (174) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10876 750ca5e7-72f2-42cc-a402-2ba5b1f1a686 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10877 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10878 > <source_uuid> (174) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10879 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10880 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10881 > <EmbedRMS> (174) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10882 0.09761672517112815 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10883 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10884 > <SourceMolNum> (174) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10885 87 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10886 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10887 > <ConformerNum> (174) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10888 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10889 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10890 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10891 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10892 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10893 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10894 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10895 4.3822 2.2440 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10896 4.8882 1.0487 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10897 6.2746 0.8102 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10898 7.1535 1.6568 1.7295 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10899 6.7742 -0.3060 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10900 5.9081 -1.2083 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10901 6.4327 -2.3594 -0.8571 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10902 5.6674 -3.1691 -1.4209 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10903 7.7889 -2.5895 -0.9018 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10904 4.5255 -0.9652 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10905 4.0017 0.1587 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10906 2.5358 0.3691 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10907 2.0577 1.5368 0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10908 1.6547 -0.7518 0.6511 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10909 0.2545 -0.6262 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10910 -0.1925 -0.0620 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10911 -1.5074 0.3801 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10912 -2.4160 0.0955 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10913 -3.6857 0.6623 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10914 -2.0254 -0.7175 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10915 -0.6773 -1.0450 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10916 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10917 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10918 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10919 3 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10920 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10921 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10922 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10923 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10924 6 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10925 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10926 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10927 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10928 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10929 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10930 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10931 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10932 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10933 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10934 18 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10935 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10936 11 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10937 21 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10938 M CHG 2 7 1 9 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10939 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10940 > <reactant_uuid> (175) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10941 8a5f2c5a-14c0-4885-8fd7-c3e4e03eedd4 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10942 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10943 > <source_uuid> (175) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10944 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10945 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10946 > <EmbedRMS> (175) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10947 0.0998195877725791 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10948 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10949 > <SourceMolNum> (175) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10950 88 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10951 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10952 > <ConformerNum> (175) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10953 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10954 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10955 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10956 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10957 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10958 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10959 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10960 4.3822 2.2440 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10961 4.8882 1.0487 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10962 6.2746 0.8102 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10963 7.1535 1.6568 1.7295 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10964 6.7742 -0.3060 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10965 5.9081 -1.2083 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10966 6.4327 -2.3594 -0.8571 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10967 5.6674 -3.1691 -1.4209 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10968 7.7889 -2.5895 -0.9018 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10969 4.5255 -0.9652 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10970 4.0017 0.1587 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10971 2.5358 0.3691 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10972 2.0577 1.5368 0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10973 1.6547 -0.7518 0.6511 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10974 0.2545 -0.6262 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10975 -0.1925 -0.0620 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10976 -1.5074 0.3801 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10977 -2.4160 0.0955 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10978 -3.6857 0.6623 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10979 -2.0254 -0.7175 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10980 -0.6773 -1.0450 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10981 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10982 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10983 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10984 3 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10985 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10986 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10987 7 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10988 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10989 6 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10990 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10991 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10992 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10993 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10994 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10995 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10996 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10997 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10998 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
10999 18 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11000 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11001 11 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11002 21 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11003 M CHG 2 7 1 9 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11004 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11005 > <reactant_uuid> (176) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11006 8a5f2c5a-14c0-4885-8fd7-c3e4e03eedd4 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11007 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11008 > <source_uuid> (176) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11009 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11010 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11011 > <EmbedRMS> (176) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11012 0.0998195877725791 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11013 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11014 > <SourceMolNum> (176) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11015 88 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11016 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11017 > <ConformerNum> (176) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11018 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11019 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11020 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11021 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11022 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11023 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11024 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11025 4.1722 1.1739 -1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11026 4.7919 0.5309 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11027 6.1789 0.2961 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11028 6.9709 0.6508 -1.5858 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11029 6.7645 -0.3166 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11030 5.9880 -0.6809 1.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11031 4.6077 -0.4305 1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11032 3.8590 -0.7562 2.8643 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11033 2.9237 -0.0239 3.2486 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11034 4.2792 -1.7776 3.6851 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11035 3.9957 0.1655 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11036 2.5342 0.3650 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11037 2.0665 1.5369 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11038 1.6538 -0.7552 0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11039 0.2541 -0.6263 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11040 -0.1931 -0.0615 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11041 -1.5078 0.3804 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11042 -2.4160 0.0955 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11043 -3.6858 0.6620 0.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11044 -2.0249 -0.7175 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11045 -0.6766 -1.0450 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11046 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11047 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11048 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11049 3 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11050 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11051 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11052 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11053 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11054 8 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11055 7 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11056 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11057 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11058 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11059 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11060 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11061 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11062 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11063 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11064 18 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11065 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11066 11 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11067 21 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11068 M CHG 2 8 1 10 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11069 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11070 > <reactant_uuid> (177) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11071 3f173380-73d2-4980-9611-6630087b1465 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11072 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11073 > <source_uuid> (177) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11074 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11075 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11076 > <EmbedRMS> (177) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11077 0.099488901386616 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11078 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11079 > <SourceMolNum> (177) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11080 89 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11081 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11082 > <ConformerNum> (177) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11083 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11084 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11085 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11086 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11087 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11088 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11089 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11090 4.1722 1.1739 -1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11091 4.7919 0.5309 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11092 6.1789 0.2961 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11093 6.9709 0.6508 -1.5858 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11094 6.7645 -0.3166 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11095 5.9880 -0.6809 1.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11096 4.6077 -0.4305 1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11097 3.8590 -0.7562 2.8643 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11098 2.9237 -0.0239 3.2486 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11099 4.2792 -1.7776 3.6851 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11100 3.9957 0.1655 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11101 2.5342 0.3650 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11102 2.0665 1.5369 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11103 1.6538 -0.7552 0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11104 0.2541 -0.6263 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11105 -0.1931 -0.0615 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11106 -1.5078 0.3804 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11107 -2.4160 0.0955 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11108 -3.6858 0.6620 0.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11109 -2.0249 -0.7175 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11110 -0.6766 -1.0450 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11111 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11112 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11113 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11114 3 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11115 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11116 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11117 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11118 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11119 8 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11120 7 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11121 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11122 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11123 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11124 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11125 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11126 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11127 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11128 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11129 18 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11130 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11131 11 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11132 21 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11133 M CHG 2 8 1 10 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11134 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11135 > <reactant_uuid> (178) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11136 3f173380-73d2-4980-9611-6630087b1465 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11137 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11138 > <source_uuid> (178) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11139 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11140 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11141 > <EmbedRMS> (178) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11142 0.099488901386616 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11143 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11144 > <SourceMolNum> (178) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11145 89 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11146 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11147 > <ConformerNum> (178) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11148 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11149 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11150 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11151 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11152 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11153 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11154 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11155 7.2481 1.8313 1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11156 6.2797 0.8745 1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11157 6.7788 -0.2561 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11158 5.9099 -1.1768 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11159 6.4059 -2.2691 -0.7904 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11160 4.5327 -0.9733 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11161 4.0008 0.1610 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11162 2.5360 0.3683 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11163 2.0590 1.5368 0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11164 1.6550 -0.7525 0.6489 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11165 0.2545 -0.6262 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11166 -0.1953 -0.0604 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11167 -1.5115 0.3804 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11168 -2.4171 0.0934 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11169 -3.6830 0.6687 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11170 -2.0234 -0.7223 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11171 -0.6750 -1.0474 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11172 4.8810 1.0961 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11173 4.3594 2.2272 1.8543 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11174 4.7335 3.3832 1.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11175 3.4620 2.0411 2.8803 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11176 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11177 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11178 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11179 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11180 4 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11181 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11182 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11183 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11184 8 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11185 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11186 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11187 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11188 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11189 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11190 14 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11191 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11192 7 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11193 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11194 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11195 19 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11196 18 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11197 17 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11198 M CHG 2 19 1 21 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11199 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11200 > <reactant_uuid> (179) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11201 57c24845-2684-4032-85aa-d42fb2cdd9ec |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11202 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11203 > <source_uuid> (179) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11204 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11205 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11206 > <EmbedRMS> (179) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11207 0.10030078291867485 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11208 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11209 > <SourceMolNum> (179) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11210 90 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11211 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11212 > <ConformerNum> (179) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11213 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11214 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11215 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11216 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11217 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11218 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11219 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11220 7.2481 1.8313 1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11221 6.2797 0.8745 1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11222 6.7788 -0.2561 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11223 5.9099 -1.1768 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11224 6.4059 -2.2691 -0.7904 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11225 4.5327 -0.9733 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11226 4.0008 0.1610 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11227 2.5360 0.3683 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11228 2.0590 1.5368 0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11229 1.6550 -0.7525 0.6489 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11230 0.2545 -0.6262 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11231 -0.1953 -0.0604 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11232 -1.5115 0.3804 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11233 -2.4171 0.0934 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11234 -3.6830 0.6687 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11235 -2.0234 -0.7223 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11236 -0.6750 -1.0474 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11237 4.8810 1.0961 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11238 4.3594 2.2272 1.8543 N 0 0 0 0 0 4 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11239 4.7335 3.3832 1.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11240 3.4620 2.0411 2.8803 O 0 0 0 0 0 1 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11241 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11242 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11243 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11244 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11245 4 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11246 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11247 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11248 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11249 8 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11250 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11251 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11252 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11253 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11254 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11255 14 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11256 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11257 7 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11258 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11259 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11260 19 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11261 18 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11262 17 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11263 M CHG 2 19 1 21 -1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11264 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11265 > <reactant_uuid> (180) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11266 57c24845-2684-4032-85aa-d42fb2cdd9ec |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11267 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11268 > <source_uuid> (180) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11269 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11270 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11271 > <EmbedRMS> (180) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11272 0.10030078291867485 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11273 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11274 > <SourceMolNum> (180) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11275 90 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11276 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11277 > <ConformerNum> (180) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11278 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11279 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11280 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11281 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11282 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11283 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11284 22 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11285 10.6032 -0.1426 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11286 9.1283 0.2506 1.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11287 8.5010 -0.3188 3.2762 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11288 8.2869 -0.3131 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11289 8.8438 -0.8567 -0.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11290 6.8097 -0.1826 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11291 6.2343 1.0613 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11292 4.8503 1.2355 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11293 4.0035 0.1678 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11294 2.5371 0.3641 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11295 2.0604 1.5337 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11296 1.6532 -0.7536 0.6561 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11297 0.2537 -0.6266 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11298 -0.1921 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11299 -1.5069 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11300 -2.4164 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11301 -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11302 -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11303 -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11304 4.5730 -1.0782 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11305 5.9635 -1.2689 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11306 6.4868 -2.5802 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11307 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11308 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11309 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11310 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11311 4 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11312 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11313 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11314 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11315 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11316 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11317 10 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11318 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11319 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11320 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11321 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11322 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11323 16 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11324 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11325 9 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11326 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11327 21 22 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11328 21 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11329 19 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11330 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11331 > <reactant_uuid> (181) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11332 2cf53a7b-a942-43c1-a30c-0d0dfe3468d8 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11333 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11334 > <source_uuid> (181) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11335 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11336 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11337 > <EmbedRMS> (181) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11338 0.09852816970202469 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11339 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11340 > <SourceMolNum> (181) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11341 91 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11342 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11343 > <ConformerNum> (181) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11344 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11345 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11346 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11347 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11348 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11349 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11350 22 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11351 10.6032 -0.1426 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11352 9.1283 0.2506 1.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11353 8.5010 -0.3188 3.2762 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11354 8.2869 -0.3131 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11355 8.8438 -0.8567 -0.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11356 6.8097 -0.1826 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11357 6.2343 1.0613 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11358 4.8503 1.2355 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11359 4.0035 0.1678 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11360 2.5371 0.3641 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11361 2.0604 1.5337 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11362 1.6532 -0.7536 0.6561 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11363 0.2537 -0.6266 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11364 -0.1921 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11365 -1.5069 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11366 -2.4164 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11367 -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11368 -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11369 -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11370 4.5730 -1.0782 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11371 5.9635 -1.2689 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11372 6.4868 -2.5802 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11373 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11374 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11375 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11376 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11377 4 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11378 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11379 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11380 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11381 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11382 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11383 10 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11384 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11385 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11386 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11387 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11388 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11389 16 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11390 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11391 9 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11392 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11393 21 22 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11394 21 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11395 19 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11396 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11397 > <reactant_uuid> (182) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11398 2cf53a7b-a942-43c1-a30c-0d0dfe3468d8 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11399 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11400 > <source_uuid> (182) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11401 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11402 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11403 > <EmbedRMS> (182) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11404 0.09852816970202469 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11405 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11406 > <SourceMolNum> (182) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11407 91 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11408 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11409 > <ConformerNum> (182) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11410 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11411 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11412 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11413 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11414 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11415 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11416 22 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11417 4.2333 4.6187 2.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11418 5.0089 3.5668 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11419 5.0791 4.0769 0.2016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11420 4.3909 2.1886 2.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11421 3.4701 1.9698 2.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11422 4.8859 1.0624 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11423 6.2725 0.8458 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11424 6.7796 -0.2489 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11425 5.9126 -1.1520 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11426 6.4354 -2.2758 -0.9413 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11427 4.5304 -0.9447 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11428 4.0004 0.1603 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11429 2.5356 0.3687 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11430 2.0590 1.5373 0.4737 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11431 1.6551 -0.7525 0.6484 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11432 0.2546 -0.6262 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11433 -0.1952 -0.0603 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11434 -1.5114 0.3805 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11435 -2.4170 0.0934 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11436 -3.6829 0.6686 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11437 -2.0232 -0.7224 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11438 -0.6748 -1.0475 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11439 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11440 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11441 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11442 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11443 4 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11444 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11445 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11446 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11447 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11448 9 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11449 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11450 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11451 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11452 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11453 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11454 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11455 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11456 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11457 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11458 19 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11459 21 22 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11460 12 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11461 22 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11462 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11463 > <reactant_uuid> (183) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11464 3b7018fc-2ce3-4c44-9a60-c7924fd56af0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11465 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11466 > <source_uuid> (183) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11467 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11468 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11469 > <EmbedRMS> (183) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11470 0.10055473735156038 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11471 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11472 > <SourceMolNum> (183) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11473 92 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11474 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11475 > <ConformerNum> (183) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11476 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11477 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11478 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11479 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11480 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11481 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11482 22 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11483 4.2333 4.6187 2.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11484 5.0089 3.5668 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11485 5.0791 4.0769 0.2016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11486 4.3909 2.1886 2.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11487 3.4701 1.9698 2.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11488 4.8859 1.0624 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11489 6.2725 0.8458 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11490 6.7796 -0.2489 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11491 5.9126 -1.1520 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11492 6.4354 -2.2758 -0.9413 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11493 4.5304 -0.9447 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11494 4.0004 0.1603 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11495 2.5356 0.3687 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11496 2.0590 1.5373 0.4737 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11497 1.6551 -0.7525 0.6484 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11498 0.2546 -0.6262 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11499 -0.1952 -0.0603 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11500 -1.5114 0.3805 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11501 -2.4170 0.0934 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11502 -3.6829 0.6686 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11503 -2.0232 -0.7224 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11504 -0.6748 -1.0475 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11505 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11506 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11507 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11508 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11509 4 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11510 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11511 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11512 8 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11513 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11514 9 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11515 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11516 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11517 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11518 13 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11519 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11520 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11521 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11522 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11523 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11524 19 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11525 21 22 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11526 12 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11527 22 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11528 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11529 > <reactant_uuid> (184) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11530 3b7018fc-2ce3-4c44-9a60-c7924fd56af0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11531 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11532 > <source_uuid> (184) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11533 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11534 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11535 > <EmbedRMS> (184) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11536 0.10055473735156038 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11537 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11538 > <SourceMolNum> (184) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11539 92 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11540 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11541 > <ConformerNum> (184) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11542 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11543 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11544 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11545 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11546 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11547 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11548 22 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11549 8.1999 1.1199 -3.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11550 7.0165 1.6581 -2.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11551 5.9754 1.8820 -2.9828 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11552 7.1074 1.9207 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11553 6.6836 3.6207 -0.5447 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11554 6.2272 0.9606 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11555 6.8044 -0.1113 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11556 6.0015 -1.0208 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11557 6.6026 -2.0964 1.9911 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11558 4.6084 -0.8715 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11559 4.0071 0.1787 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11560 2.5388 0.3585 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11561 2.0621 1.5280 0.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11562 1.6513 -0.7607 0.6476 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11563 0.2525 -0.6238 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11564 -0.1937 -0.0602 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11565 -1.5085 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11566 -2.4171 0.0963 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11567 -3.6869 0.6627 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11568 -2.0267 -0.7168 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11569 -0.6788 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11570 4.8270 1.0928 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11571 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11572 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11573 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11574 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11575 4 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11576 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11577 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11578 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11579 8 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11580 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11581 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11582 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11583 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11584 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11585 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11586 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11587 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11588 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11589 18 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11590 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11591 11 22 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11592 22 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11593 21 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11594 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11595 > <reactant_uuid> (185) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11596 e4839cff-3b3b-42e6-ada1-ef047c77d849 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11597 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11598 > <source_uuid> (185) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11599 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11600 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11601 > <EmbedRMS> (185) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11602 0.10198671560079779 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11603 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11604 > <SourceMolNum> (185) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11605 93 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11606 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11607 > <ConformerNum> (185) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11608 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11609 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11610 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11611 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11612 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11613 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11614 22 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11615 8.1999 1.1199 -3.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11616 7.0165 1.6581 -2.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11617 5.9754 1.8820 -2.9828 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11618 7.1074 1.9207 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11619 6.6836 3.6207 -0.5447 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11620 6.2272 0.9606 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11621 6.8044 -0.1113 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11622 6.0015 -1.0208 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11623 6.6026 -2.0964 1.9911 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11624 4.6084 -0.8715 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11625 4.0071 0.1787 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11626 2.5388 0.3585 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11627 2.0621 1.5280 0.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11628 1.6513 -0.7607 0.6476 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11629 0.2525 -0.6238 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11630 -0.1937 -0.0602 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11631 -1.5085 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11632 -2.4171 0.0963 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11633 -3.6869 0.6627 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11634 -2.0267 -0.7168 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11635 -0.6788 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11636 4.8270 1.0928 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11637 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11638 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11639 2 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11640 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11641 4 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11642 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11643 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11644 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11645 8 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11646 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11647 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11648 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11649 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11650 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11651 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11652 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11653 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11654 18 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11655 18 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11656 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11657 11 22 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11658 22 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11659 21 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11660 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11661 > <reactant_uuid> (186) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11662 e4839cff-3b3b-42e6-ada1-ef047c77d849 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11663 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11664 > <source_uuid> (186) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11665 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11666 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11667 > <EmbedRMS> (186) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11668 0.10198671560079779 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11669 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11670 > <SourceMolNum> (186) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11671 93 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11672 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11673 > <ConformerNum> (186) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11674 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11675 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11676 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11677 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11678 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11679 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11680 20 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11681 2.0642 1.5291 0.4697 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11682 2.5387 0.3591 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11683 1.6522 -0.7603 0.6428 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11684 0.2528 -0.6234 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11685 -0.1969 -0.0587 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11686 -1.5130 0.3814 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11687 -2.4181 0.0939 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11688 -3.6841 0.6686 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11689 -2.0239 -0.7217 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11690 -0.6753 -1.0462 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11691 4.0035 0.1781 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11692 4.8461 1.0391 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11693 6.2501 0.8816 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11694 6.8376 -0.1288 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11695 5.9903 -0.9523 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11696 6.3356 -1.9487 2.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11697 5.1262 -2.3665 2.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11698 4.9161 -3.7925 3.8761 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11699 4.1113 -1.6874 2.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11700 4.6341 -0.8047 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11701 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11702 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11703 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11704 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11705 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11706 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11707 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11708 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11709 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11710 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11711 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11712 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11713 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11714 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11715 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11716 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11717 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11718 17 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11719 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11720 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11721 20 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11722 20 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11723 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11724 > <reactant_uuid> (187) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11725 5f1ce43e-a9a3-43df-9cc0-63d4d5f140d3 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11726 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11727 > <source_uuid> (187) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11728 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11729 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11730 > <EmbedRMS> (187) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11731 0.10256242584254886 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11732 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11733 > <SourceMolNum> (187) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11734 94 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11735 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11736 > <ConformerNum> (187) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11737 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11738 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11739 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11740 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11741 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11742 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11743 20 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11744 2.0642 1.5291 0.4697 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11745 2.5387 0.3591 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11746 1.6522 -0.7603 0.6428 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11747 0.2528 -0.6234 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11748 -0.1969 -0.0587 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11749 -1.5130 0.3814 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11750 -2.4181 0.0939 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11751 -3.6841 0.6686 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11752 -2.0239 -0.7217 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11753 -0.6753 -1.0462 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11754 4.0035 0.1781 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11755 4.8461 1.0391 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11756 6.2501 0.8816 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11757 6.8376 -0.1288 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11758 5.9903 -0.9523 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11759 6.3356 -1.9487 2.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11760 5.1262 -2.3665 2.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11761 4.9161 -3.7925 3.8761 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11762 4.1113 -1.6874 2.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11763 4.6341 -0.8047 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11764 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11765 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11766 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11767 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11768 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11769 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11770 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11771 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11772 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11773 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11774 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11775 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11776 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11777 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11778 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11779 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11780 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11781 17 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11782 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11783 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11784 20 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11785 20 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11786 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11787 > <reactant_uuid> (188) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11788 5f1ce43e-a9a3-43df-9cc0-63d4d5f140d3 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11789 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11790 > <source_uuid> (188) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11791 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11792 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11793 > <EmbedRMS> (188) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11794 0.10256242584254886 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11795 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11796 > <SourceMolNum> (188) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11797 94 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11798 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11799 > <ConformerNum> (188) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11800 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11801 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11802 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11803 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11804 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11805 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11806 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11807 3.8295 -1.4063 -1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11808 4.6208 -0.6927 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11809 6.0075 -0.8894 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11810 6.7817 -0.2290 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11811 6.1862 0.6252 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11812 6.9854 1.2890 2.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11813 4.7880 0.8102 1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11814 4.1565 1.7125 2.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11815 3.9973 0.1598 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11816 2.5338 0.3677 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11817 2.0636 1.5389 0.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11818 1.6544 -0.7511 0.6519 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11819 0.2545 -0.6270 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11820 -0.1924 -0.0627 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11821 -1.5072 0.3797 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11822 -2.4158 0.0953 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11823 -3.6855 0.6623 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11824 -2.0253 -0.7177 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11825 -0.6773 -1.0454 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11826 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11827 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11828 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11829 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11830 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11831 5 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11832 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11833 7 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11834 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11835 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11836 10 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11837 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11838 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11839 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11840 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11841 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11842 16 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11843 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11844 9 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11845 19 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11846 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11847 > <reactant_uuid> (189) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11848 66753e07-fad8-4032-8585-5e14338a8a2f |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11849 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11850 > <source_uuid> (189) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11851 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11852 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11853 > <EmbedRMS> (189) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11854 0.09790486613023586 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11855 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11856 > <SourceMolNum> (189) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11857 95 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11858 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11859 > <ConformerNum> (189) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11860 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11861 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11862 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11863 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11864 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11865 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11866 19 20 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11867 3.8295 -1.4063 -1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11868 4.6208 -0.6927 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11869 6.0075 -0.8894 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11870 6.7817 -0.2290 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11871 6.1862 0.6252 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11872 6.9854 1.2890 2.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11873 4.7880 0.8102 1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11874 4.1565 1.7125 2.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11875 3.9973 0.1598 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11876 2.5338 0.3677 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11877 2.0636 1.5389 0.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11878 1.6544 -0.7511 0.6519 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11879 0.2545 -0.6270 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11880 -0.1924 -0.0627 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11881 -1.5072 0.3797 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11882 -2.4158 0.0953 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11883 -3.6855 0.6623 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11884 -2.0253 -0.7177 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11885 -0.6773 -1.0454 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11886 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11887 2 3 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11888 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11889 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11890 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11891 5 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11892 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11893 7 9 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11894 9 10 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11895 10 11 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11896 10 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11897 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11898 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11899 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11900 15 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11901 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11902 16 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11903 18 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11904 9 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11905 19 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11906 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11907 > <reactant_uuid> (190) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11908 66753e07-fad8-4032-8585-5e14338a8a2f |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11909 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11910 > <source_uuid> (190) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11911 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11912 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11913 > <EmbedRMS> (190) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11914 0.09790486613023586 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11915 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11916 > <SourceMolNum> (190) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11917 95 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11918 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11919 > <ConformerNum> (190) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11920 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11921 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11922 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11923 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11924 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11925 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11926 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11927 6.5862 3.1519 2.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11928 7.0408 1.9382 1.8167 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11929 6.2050 0.9853 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11930 4.8098 1.1473 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11931 4.0018 0.1664 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11932 2.5364 0.3650 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11933 2.0623 1.5355 0.4826 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11934 1.6536 -0.7519 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11935 0.2538 -0.6267 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11936 -0.1950 -0.0612 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11937 -1.5111 0.3801 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11938 -2.4173 0.0935 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11939 -3.6830 0.6692 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11940 -2.0247 -0.7223 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11941 -0.6767 -1.0476 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11942 4.6041 -0.9801 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11943 3.7993 -1.9273 -0.6848 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11944 4.2820 -3.1217 -1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11945 6.0006 -1.1367 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11946 6.7886 -0.1637 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11947 8.1327 -0.3356 0.7410 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11948 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11949 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11950 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11951 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11952 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11953 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11954 6 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11955 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11956 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11957 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11958 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11959 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11960 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11961 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11962 5 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11963 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11964 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11965 16 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11966 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11967 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11968 20 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11969 15 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11970 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11971 > <reactant_uuid> (191) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11972 9c62372c-ab58-4fde-9933-8e31693c0c1d |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11973 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11974 > <source_uuid> (191) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11975 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11976 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11977 > <EmbedRMS> (191) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11978 0.09789101843516054 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11979 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11980 > <SourceMolNum> (191) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11981 96 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11982 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11983 > <ConformerNum> (191) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11984 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11985 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11986 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11987 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11988 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11989 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11990 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11991 6.5862 3.1519 2.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11992 7.0408 1.9382 1.8167 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11993 6.2050 0.9853 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11994 4.8098 1.1473 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11995 4.0018 0.1664 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11996 2.5364 0.3650 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11997 2.0623 1.5355 0.4826 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11998 1.6536 -0.7519 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
11999 0.2538 -0.6267 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12000 -0.1950 -0.0612 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12001 -1.5111 0.3801 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12002 -2.4173 0.0935 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12003 -3.6830 0.6692 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12004 -2.0247 -0.7223 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12005 -0.6767 -1.0476 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12006 4.6041 -0.9801 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12007 3.7993 -1.9273 -0.6848 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12008 4.2820 -3.1217 -1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12009 6.0006 -1.1367 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12010 6.7886 -0.1637 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12011 8.1327 -0.3356 0.7410 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12012 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12013 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12014 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12015 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12016 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12017 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12018 6 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12019 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12020 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12021 10 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12022 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12023 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12024 12 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12025 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12026 5 16 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12027 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12028 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12029 16 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12030 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12031 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12032 20 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12033 15 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12034 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12035 > <reactant_uuid> (192) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12036 9c62372c-ab58-4fde-9933-8e31693c0c1d |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12037 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12038 > <source_uuid> (192) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12039 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12040 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12041 > <EmbedRMS> (192) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12042 0.09789101843516054 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12043 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12044 > <SourceMolNum> (192) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12045 96 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12046 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12047 > <ConformerNum> (192) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12048 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12049 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12050 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12051 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12052 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12053 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12054 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12055 8.9643 -1.0549 1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12056 8.1953 -0.2800 0.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12057 6.7994 -0.1430 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12058 6.0159 -0.7710 1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12059 4.6154 -0.6079 1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12060 3.8217 -1.1796 2.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12061 4.3165 -1.9852 3.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12062 3.9984 0.1722 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12063 2.5370 0.3617 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12064 2.0665 1.5327 0.4688 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12065 1.6528 -0.7587 0.6435 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12066 0.2534 -0.6245 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12067 -0.1942 -0.0608 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12068 -1.5089 0.3808 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12069 -2.4166 0.0958 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12070 -3.6866 0.6620 0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12071 -2.0251 -0.7171 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12072 -0.6766 -1.0441 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12073 4.7885 0.8128 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12074 6.1746 0.6519 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12075 6.9163 1.2702 -1.3801 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12076 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12077 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12078 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12079 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12080 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12081 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12082 5 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12083 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12084 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12085 9 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12086 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12087 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12088 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12089 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12090 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12091 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12092 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12093 8 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12094 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12095 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12096 20 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12097 18 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12098 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12099 > <reactant_uuid> (193) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12100 8fbbe910-b631-47d3-9395-61573276905a |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12101 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12102 > <source_uuid> (193) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12103 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12104 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12105 > <EmbedRMS> (193) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12106 0.10145832122266188 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12107 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12108 > <SourceMolNum> (193) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12109 97 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12110 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12111 > <ConformerNum> (193) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12112 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12113 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12114 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12115 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12116 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12117 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12118 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12119 8.9643 -1.0549 1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12120 8.1953 -0.2800 0.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12121 6.7994 -0.1430 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12122 6.0159 -0.7710 1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12123 4.6154 -0.6079 1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12124 3.8217 -1.1796 2.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12125 4.3165 -1.9852 3.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12126 3.9984 0.1722 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12127 2.5370 0.3617 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12128 2.0665 1.5327 0.4688 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12129 1.6528 -0.7587 0.6435 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12130 0.2534 -0.6245 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12131 -0.1942 -0.0608 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12132 -1.5089 0.3808 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12133 -2.4166 0.0958 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12134 -3.6866 0.6620 0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12135 -2.0251 -0.7171 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12136 -0.6766 -1.0441 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12137 4.7885 0.8128 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12138 6.1746 0.6519 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12139 6.9163 1.2702 -1.3801 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12140 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12141 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12142 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12143 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12144 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12145 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12146 5 8 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12147 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12148 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12149 9 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12150 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12151 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12152 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12153 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12154 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12155 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12156 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12157 8 19 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12158 19 20 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12159 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12160 20 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12161 18 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12162 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12163 > <reactant_uuid> (194) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12164 8fbbe910-b631-47d3-9395-61573276905a |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12165 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12166 > <source_uuid> (194) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12167 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12168 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12169 > <EmbedRMS> (194) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12170 0.10145832122266188 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12171 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12172 > <SourceMolNum> (194) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12173 97 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12174 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12175 > <ConformerNum> (194) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12176 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12177 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12178 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12179 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12180 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12181 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12182 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12183 8.5162 1.6337 1.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12184 7.0990 1.7520 1.8932 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12185 6.2498 0.8537 1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12186 6.7742 -0.2727 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12187 5.9356 -1.1629 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12188 4.5606 -0.9517 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12189 3.7784 -1.8192 -0.8091 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12190 4.0018 0.1617 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12191 2.5360 0.3671 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12192 2.0597 1.5363 0.4779 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12193 1.6541 -0.7518 0.6530 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12194 0.2541 -0.6265 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12195 -0.1925 -0.0624 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12196 -1.5073 0.3800 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12197 -2.4161 0.0956 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12198 -3.6857 0.6625 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12199 -2.0260 -0.7175 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12200 -0.6781 -1.0451 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12201 4.8450 1.0744 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12202 4.2329 2.1610 1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12203 4.8813 3.1852 2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12204 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12205 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12206 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12207 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12208 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12209 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12210 6 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12211 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12212 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12213 9 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12214 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12215 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12216 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12217 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12218 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12219 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12220 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12221 8 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12222 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12223 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12224 19 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12225 18 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12226 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12227 > <reactant_uuid> (195) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12228 1f6cc9ef-471e-44ca-bc5e-c4708ed411dd |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12229 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12230 > <source_uuid> (195) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12231 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12232 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12233 > <EmbedRMS> (195) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12234 0.09848466285237444 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12235 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12236 > <SourceMolNum> (195) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12237 98 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12238 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12239 > <ConformerNum> (195) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12240 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12241 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12242 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12243 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12244 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12245 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12246 21 22 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12247 8.5162 1.6337 1.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12248 7.0990 1.7520 1.8932 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12249 6.2498 0.8537 1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12250 6.7742 -0.2727 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12251 5.9356 -1.1629 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12252 4.5606 -0.9517 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12253 3.7784 -1.8192 -0.8091 F 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12254 4.0018 0.1617 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12255 2.5360 0.3671 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12256 2.0597 1.5363 0.4779 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12257 1.6541 -0.7518 0.6530 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12258 0.2541 -0.6265 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12259 -0.1925 -0.0624 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12260 -1.5073 0.3800 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12261 -2.4161 0.0956 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12262 -3.6857 0.6625 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12263 -2.0260 -0.7175 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12264 -0.6781 -1.0451 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12265 4.8450 1.0744 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12266 4.2329 2.1610 1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12267 4.8813 3.1852 2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12268 1 2 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12269 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12270 3 4 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12271 4 5 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12272 5 6 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12273 6 7 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12274 6 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12275 8 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12276 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12277 9 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12278 11 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12279 12 13 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12280 13 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12281 14 15 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12282 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12283 15 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12284 17 18 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12285 8 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12286 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12287 20 21 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12288 19 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12289 18 12 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12290 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12291 > <reactant_uuid> (196) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12292 1f6cc9ef-471e-44ca-bc5e-c4708ed411dd |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12293 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12294 > <source_uuid> (196) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12295 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12296 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12297 > <EmbedRMS> (196) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12298 0.09848466285237444 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12299 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12300 > <SourceMolNum> (196) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12301 98 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12302 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12303 > <ConformerNum> (196) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12304 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12305 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12306 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12307 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12308 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12309 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12310 21 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12311 2.0605 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12312 2.5373 0.3643 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12313 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12314 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12315 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12316 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12317 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12318 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12319 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12320 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12321 4.0030 0.1685 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12322 4.8608 1.2618 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12323 6.2577 1.0951 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12324 6.7622 -0.1676 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12325 8.0047 -0.5660 0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12326 7.9588 -1.8471 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12327 9.1730 -2.7039 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12328 9.5478 -3.4334 1.6906 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12329 6.6959 -2.3168 0.0525 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12330 5.9565 -1.2194 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12331 4.5706 -1.0974 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12332 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12333 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12334 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12335 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12336 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12337 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12338 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12339 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12340 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12341 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12342 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12343 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12344 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12345 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12346 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12347 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12348 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12349 16 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12350 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12351 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12352 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12353 21 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12354 20 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12355 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12356 > <reactant_uuid> (197) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12357 ad46f59c-f66e-4fd9-a871-bd2efc6f7a1d |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12358 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12359 > <source_uuid> (197) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12360 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12361 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12362 > <EmbedRMS> (197) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12363 0.0991211499751241 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12364 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12365 > <SourceMolNum> (197) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12366 99 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12367 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12368 > <ConformerNum> (197) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12369 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12370 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12371 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12372 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12373 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12374 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12375 21 23 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12376 2.0605 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12377 2.5373 0.3643 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12378 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12379 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12380 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12381 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12382 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12383 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12384 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12385 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12386 4.0030 0.1685 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12387 4.8608 1.2618 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12388 6.2577 1.0951 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12389 6.7622 -0.1676 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12390 8.0047 -0.5660 0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12391 7.9588 -1.8471 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12392 9.1730 -2.7039 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12393 9.5478 -3.4334 1.6906 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12394 6.6959 -2.3168 0.0525 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12395 5.9565 -1.2194 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12396 4.5706 -1.0974 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12397 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12398 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12399 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12400 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12401 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12402 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12403 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12404 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12405 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12406 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12407 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12408 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12409 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12410 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12411 15 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12412 16 17 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12413 17 18 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12414 16 19 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12415 19 20 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12416 20 21 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12417 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12418 21 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12419 20 14 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12420 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12421 > <reactant_uuid> (198) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12422 ad46f59c-f66e-4fd9-a871-bd2efc6f7a1d |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12423 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12424 > <source_uuid> (198) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12425 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12426 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12427 > <EmbedRMS> (198) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12428 0.0991211499751241 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12429 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12430 > <SourceMolNum> (198) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12431 99 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12432 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12433 > <ConformerNum> (198) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12434 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12435 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12436 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12437 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12438 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12439 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12440 17 18 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12441 2.0615 1.5275 0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12442 2.5393 0.3584 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12443 1.6515 -0.7609 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12444 0.2524 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12445 -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12446 -1.5126 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12447 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12448 -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12449 -2.0248 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12450 -0.6766 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12451 4.0084 0.1801 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12452 4.6142 -0.8950 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12453 6.0062 -1.0299 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12454 6.8131 -0.0929 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12455 8.2003 -0.2197 0.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12456 6.2217 0.9827 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12457 4.8309 1.1223 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12458 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12459 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12460 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12461 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12462 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12463 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12464 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12465 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12466 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12467 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12468 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12469 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12470 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12471 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12472 14 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12473 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12474 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12475 17 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12476 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12477 > <reactant_uuid> (199) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12478 9750a3fa-97eb-444a-bc34-8ea1560759f4 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12479 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12480 > <source_uuid> (199) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12481 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12482 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12483 > <EmbedRMS> (199) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12484 0.10259243646429834 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12485 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12486 > <SourceMolNum> (199) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12487 100 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12488 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12489 > <ConformerNum> (199) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12490 1 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12491 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12492 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12493 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12494 RDKit 3D |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12495 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12496 17 18 0 0 0 0 0 0 0 0999 V2000 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12497 2.0615 1.5275 0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12498 2.5393 0.3584 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12499 1.6515 -0.7609 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12500 0.2524 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12501 -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12502 -1.5126 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12503 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12504 -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12505 -2.0248 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12506 -0.6766 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12507 4.0084 0.1801 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12508 4.6142 -0.8950 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12509 6.0062 -1.0299 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12510 6.8131 -0.0929 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12511 8.2003 -0.2197 0.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12512 6.2217 0.9827 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12513 4.8309 1.1223 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12514 1 2 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12515 2 3 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12516 3 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12517 4 5 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12518 5 6 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12519 6 7 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12520 7 8 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12521 7 9 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12522 9 10 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12523 2 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12524 11 12 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12525 12 13 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12526 13 14 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12527 14 15 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12528 14 16 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12529 16 17 2 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12530 10 4 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12531 17 11 1 0 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12532 M END |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12533 > <reactant_uuid> (200) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12534 9750a3fa-97eb-444a-bc34-8ea1560759f4 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12535 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12536 > <source_uuid> (200) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12537 33509b1f-56f4-4a43-bc9f-5aea174b9dad |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12538 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12539 > <EmbedRMS> (200) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12540 0.10259243646429834 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12541 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12542 > <SourceMolNum> (200) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12543 100 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12544 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12545 > <ConformerNum> (200) |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12546 2 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12547 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12548 $$$$ |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12549 |
|
e36d545bb5ab
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
bgruening
parents:
diff
changeset
|
12550 gzip: outp.sdf.gz: unexpected end of file |