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changeset 25:9d019ccaa0e3 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/confab commit 4a60df09ddf9dfcedad80f7b72a927198da2f755
author bgruening
date Tue, 31 May 2016 11:44:52 -0400
parents e8462e1fb27e
children b0a28a5fd431
files test-data/confab_on_CID3033.sdf
diffstat 1 files changed, 0 insertions(+), 270 deletions(-) [+]
line wrap: on
line diff
--- a/test-data/confab_on_CID3033.sdf	Sun May 22 18:43:28 2016 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,270 +0,0 @@
-214.7
- OpenBabel06291213403D
-
- 30 31  0  0  0  0  0  0  0  0999 V2000
-    1.9541    1.1500   -2.5078 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.1377   -1.6392    2.1136 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2620   -2.9284   -1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7906   -1.9108    0.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2679   -0.2051   -0.3990 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0640    0.5139   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7313    0.7178   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4761   -0.6830   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6571   -0.2482   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0382    1.4350    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3728    1.8429    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6797    2.5600    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3470    2.7640    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5353    0.3477   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1740   -0.8865    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8480   -1.8749   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9124    0.3058   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5511   -0.9285    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4203   -0.3324    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7086   -0.9792   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3614   -0.4266   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0861   -1.1146   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0812    1.2885   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6569    2.0278    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4382    3.2769    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0683    3.6399    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6037    0.7654   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9635   -1.4215    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4925   -0.3651    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5025   -3.7011   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 22  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7 11  2  0  0  0  0
-  8 16  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 21  1  0  0  0  0
-  9 14  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 23  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 24  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 18  2  0  0  0  0
- 17 19  2  0  0  0  0
- 17 27  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 28  1  0  0  0  0
- 19 29  1  0  0  0  0
-M  END
->  <PUBCHEM_COMPOUND_CID>
-3033
-
->  <PUBCHEM_CONFORMER_RMSD>
-0.6
-
->  <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-20
-18
-39
-29
-42
-38
-35
-30
-25
-33
-28
-32
-36
-26
-24
-40
-11
-27
-37
-7
-41
-10
-19
-43
-8
-6
-16
-44
-23
-34
-14
-15
-31
-9
-13
-17
-21
-22
-5
-12
-2
-3
-4
-
->  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.18
-10 -0.15
-11 -0.15
-12 -0.15
-13 -0.15
-14 0.18
-15 0.18
-16 0.66
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.18
-22 0.4
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.65
-30 0.5
-4 -0.57
-5 -0.6
-6 -0.14
-7 0.1
-8 0.2
-9 0.1
-
->  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
->  <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-3 3 4 16 anion
-6 6 7 10 11 12 13 rings
-6 9 14 15 17 18 19 rings
-
->  <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
->  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
->  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
->  <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
->  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
->  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
->  <PUBCHEM_COMPONENT_COUNT>
-1
-
->  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
->  <PUBCHEM_CONFORMER_ID>
-00000BD900000001
-
->  <PUBCHEM_MMFF94_ENERGY>
-65.6362
-
->  <PUBCHEM_FEATURE_SELFOVERLAP>
-35.578
-
->  <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 17386020514759110480
-114674 6 16903282898360328323
-11578080 2 17913245089295617604
-11582403 64 14544541357940910356
-11640471 11 18127963303313961600
-12236239 1 18272088352834916308
-12363563 72 18042978579496277287
-12553582 1 18190740839094073615
-12596599 1 18201439237582433270
-12788726 201 18410285909464206003
-13032168 30 18201440238019390274
-13140716 1 18187086113919468457
-13538477 17 18339642338307470464
-13583140 156 17241914119188522922
-13764800 53 17895191172601517065
-13965767 371 17259888045752176376
-14115302 16 18342181093776810149
-14787075 74 17907866106787333628
-15279307 12 18198622322777022915
-15375462 189 18270674264943931347
-15669948 3 18336550511731321249
-16752209 62 18336841852664817743
-16945 1 18188484791351783177
-19433438 48 18059583550169763352
-200 152 18130792217719576158
-20645476 183 18270115859187436189
-20905425 154 17970632883131290416
-21452121 199 18046637711133085653
-21639500 275 16988270998321974524
-22112679 90 18342446063036096292
-23419403 2 17835564502519425292
-23493267 7 18115023138028600728
-23526113 38 16660924516543134566
-23557571 272 17821721762863303772
-23559900 14 17896315990920094510
-23598288 3 18411412925846384519
-23598291 2 18059009613384180254
-238 59 16343141308025475526
-4340502 62 17273677940604857177
-6049 1 17240202131864233360
-6992083 37 18058168521433072460
-7615 1 18201433675414973908
-77492 1 18272651289913926852
-81228 2 17968373550240022809
-9709674 26 17896035610527288590
-
->  <PUBCHEM_SHAPE_MULTIPOLES>
-378.03
-7.01
-2.75
-1.77
-0.78
-1.58
-0.3
-0.41
-1.94
--1.08
-1.9
--8.69
-11.04
-2.58
-
->  <PUBCHEM_SHAPE_SELFOVERLAP>
-790.335
-
->  <PUBCHEM_SHAPE_VOLUME>
-214.7
-
->  <PUBCHEM_COORDINATE_TYPE>
-2
-5
-255
-
-$$$$