Mercurial > repos > bgruening > openbabel_structure_distance_finder
view test-data/transfs_changed_name.sdf @ 0:933eb20bef51 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
| author | bgruening |
|---|---|
| date | Wed, 25 Mar 2020 20:37:36 +0000 |
| parents | |
| children |
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NC(=NO)NCCc1ccc(S(N)(=O)=O)cc1__xbrsjqssafh2t OpenBabel03212010583D 17 17 0 0 0 0 0 0 0 0999 V2000 13.9302 -2.3261 22.5538 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7238 -1.7706 23.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9709 -0.6511 23.8871 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3387 0.0187 22.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9859 0.6425 23.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9117 0.4770 22.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6451 -0.7505 21.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6682 -0.8525 20.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9346 0.2745 20.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7444 0.1313 18.7757 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4465 0.9786 19.4142 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2019 0.8863 17.6332 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3224 -1.2458 18.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1747 1.5057 20.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1574 1.6019 21.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2946 -2.3692 24.8521 N 0 3 0 0 0 0 0 0 0 0 0 0 14.1962 -1.9686 26.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 M CHG 1 16 1 M END > <CHROM.0> 65.93051459,169.99861208,-59.68475000 > <CHROM.1> 145.66221290,-139.37796603,47.03157881,136.25602749,64.42425104,102.07311975 9.88696665,-0.33137891,21.45559055,-0.16902134,0.67278808,-2.52516849 > <Name> NC(=NO)NCCc1ccc(S(N)(=O)=O)cc1 > <RI> 1.41352e+07 > <Rbt.Current_Directory> /data/dnb02/galaxy_db/job_working_directory/007/399/7399639/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > <Rbt.Receptor> receptor.prm > <SCORE> -30.3434 > <SCORE.INTER> -15.8664 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -1.12178 > <SCORE.INTER.REPUL> 0 > <SCORE.INTER.ROT> 5 > <SCORE.INTER.VDW> -22.4523 > <SCORE.INTER.norm> -0.933318 > <SCORE.INTRA> -2.33416 > <SCORE.INTRA.DIHEDRAL> -1.88099 > <SCORE.INTRA.DIHEDRAL.0> 10.7462 > <SCORE.INTRA.POLAR> 0 > <SCORE.INTRA.POLAR.0> 0 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> -1.39366 > <SCORE.INTRA.VDW.0> 0.160377 > <SCORE.INTRA.norm> -0.137303 > <SCORE.RESTR> > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> -12.1428 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.706521 > <SCORE.SYSTEM.POLAR> -3.2443 > <SCORE.SYSTEM.REPUL> 0.676691 > <SCORE.SYSTEM.VDW> -4.8489 > <SCORE.SYSTEM.norm> -0.714283 > <SCORE.heavy> 17 > <SCORE.norm> -1.7849 > <TransFSReceptor> receptor > <TransFSScore> 0.999997 > <Max_SuCOS_Score> 0.44454780182058773 > <Max_SuCOS_FeatureMap_Score> 0.19084575451625094 > <Max_SuCOS_Protrude_Score> 0.69824984912492449 > <Max_SuCOS_Cluster> dataset_14281034.dat > <Max_SuCOS_Index> 11 > <Cum_SuCOS_Score> 3.7946511319966216 > <Cum_SuCOS_FeatureMap_Score> 0.9189792141377946 > <Cum_SuCOS_Protrude_Score> 6.6703230498554467 $$$$