Mercurial > repos > bgruening > openbabel_remduplicates
diff test-data/transfs.sdf @ 10:1dd562ae055d draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
| author | bgruening |
|---|---|
| date | Wed, 25 Mar 2020 16:47:58 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/transfs.sdf Wed Mar 25 16:47:58 2020 -0400 @@ -0,0 +1,186 @@ +NC(=NO)NCCc1ccc(S(N)(=O)=O)cc1 + RDKit 3D + + 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 0 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 + 2 3 1 0 + 2 16 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 15 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 9 14 1 0 + 10 11 1 0 + 10 12 2 0 + 10 13 2 0 + 14 15 2 0 + 16 17 1 0 +M CHG 1 16 1 +M END +> <CHROM.0> (1) +65.93051459,169.99861208,-59.68475000 + +> <CHROM.1> (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> (1) +NC(=NO)NCCc1ccc(S(N)(=O)=O)cc1 + +> <RI> (1) +1.41352e+07 + +> <Rbt.Current_Directory> (1) +/data/dnb02/galaxy_db/job_working_directory/007/399/7399639/working + +> <Rbt.Executable> (1) +rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) + +> <Rbt.Library> (1) +libRbt.so (2013.1, Build901 2013/11/27) + +> <Rbt.Parameter_File> (1) +/usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm + +> <Rbt.Receptor> (1) +receptor.prm + +> <SCORE> (1) +-30.3434 + +> <SCORE.INTER> (1) +-15.8664 + +> <SCORE.INTER.CONST> (1) +1 + +> <SCORE.INTER.POLAR> (1) +-1.12178 + +> <SCORE.INTER.REPUL> (1) +0 + +> <SCORE.INTER.ROT> (1) +5 + +> <SCORE.INTER.VDW> (1) +-22.4523 + +> <SCORE.INTER.norm> (1) +-0.933318 + +> <SCORE.INTRA> (1) +-2.33416 + +> <SCORE.INTRA.DIHEDRAL> (1) +-1.88099 + +> <SCORE.INTRA.DIHEDRAL.0> (1) +10.7462 + +> <SCORE.INTRA.POLAR> (1) +0 + +> <SCORE.INTRA.POLAR.0> (1) +0 + +> <SCORE.INTRA.REPUL> (1) +0 + +> <SCORE.INTRA.REPUL.0> (1) +0 + +> <SCORE.INTRA.VDW> (1) +-1.39366 + +> <SCORE.INTRA.VDW.0> (1) +0.160377 + +> <SCORE.INTRA.norm> (1) +-0.137303 + +> <SCORE.RESTR> (1) + + +> <SCORE.RESTR.norm> (1) +0 + +> <SCORE.SYSTEM> (1) +-12.1428 + +> <SCORE.SYSTEM.CONST> (1) +0 + +> <SCORE.SYSTEM.DIHEDRAL> (1) +0.706521 + +> <SCORE.SYSTEM.POLAR> (1) +-3.2443 + +> <SCORE.SYSTEM.REPUL> (1) +0.676691 + +> <SCORE.SYSTEM.VDW> (1) +-4.8489 + +> <SCORE.SYSTEM.norm> (1) +-0.714283 + +> <SCORE.heavy> (1) +17 + +> <SCORE.norm> (1) +-1.7849 + +> <TransFSReceptor> (1) +receptor + +> <TransFSScore> (1) +0.999997 + +> <Max_SuCOS_Score> (1) +0.44454780182058773 + +> <Max_SuCOS_FeatureMap_Score> (1) +0.19084575451625094 + +> <Max_SuCOS_Protrude_Score> (1) +0.69824984912492449 + +> <Max_SuCOS_Cluster> (1) +dataset_14281034.dat + +> <Max_SuCOS_Index> (1) +11 + +> <Cum_SuCOS_Score> (1) +3.7946511319966216 + +> <Cum_SuCOS_FeatureMap_Score> (1) +0.9189792141377946 + +> <Cum_SuCOS_Protrude_Score> (1) +6.6703230498554467 + +$$$$