Mercurial > repos > bgruening > openbabel_addh

view test-data/transfs.sdf @ 10:976a5975b952 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
author bgruening
date Wed, 25 Mar 2020 16:45:37 -0400
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NC(=NO)NCCc1ccc(S(N)(=O)=O)cc1
     RDKit          3D

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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) 
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>  <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) 
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>  <SCORE.INTER>  (1) 
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>  <SCORE.INTER.CONST>  (1) 
1

>  <SCORE.INTER.POLAR>  (1) 
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>  <SCORE.INTER.REPUL>  (1) 
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>  <SCORE.INTER.ROT>  (1) 
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>  <SCORE.INTER.VDW>  (1) 
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>  <SCORE.INTER.norm>  (1) 
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>  <SCORE.INTRA>  (1) 
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>  <SCORE.INTRA.DIHEDRAL>  (1) 
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>  <SCORE.INTRA.DIHEDRAL.0>  (1) 
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>  <SCORE.INTRA.POLAR>  (1) 
0

>  <SCORE.INTRA.POLAR.0>  (1) 
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>  <SCORE.INTRA.REPUL>  (1) 
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>  <SCORE.INTRA.REPUL.0>  (1) 
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>  <SCORE.INTRA.VDW>  (1) 
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>  <SCORE.INTRA.VDW.0>  (1) 
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>  <SCORE.INTRA.norm>  (1) 
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>  <SCORE.RESTR>  (1) 


>  <SCORE.RESTR.norm>  (1) 
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>  <SCORE.SYSTEM>  (1) 
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>  <SCORE.SYSTEM.CONST>  (1) 
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>  <SCORE.SYSTEM.DIHEDRAL>  (1) 
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>  <SCORE.SYSTEM.POLAR>  (1) 
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>  <SCORE.SYSTEM.REPUL>  (1) 
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>  <SCORE.SYSTEM.VDW>  (1) 
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>  <SCORE.SYSTEM.norm>  (1) 
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>  <SCORE.heavy>  (1) 
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>  <SCORE.norm>  (1) 
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>  <TransFSReceptor>  (1) 
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>  <TransFSScore>  (1) 
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>  <Max_SuCOS_Score>  (1) 
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>  <Max_SuCOS_FeatureMap_Score>  (1) 
0.19084575451625094

>  <Max_SuCOS_Protrude_Score>  (1) 
0.69824984912492449

>  <Max_SuCOS_Cluster>  (1) 
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>  <Max_SuCOS_Index>  (1) 
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>  <Cum_SuCOS_Score>  (1) 
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>  <Cum_SuCOS_FeatureMap_Score>  (1) 
0.9189792141377946

>  <Cum_SuCOS_Protrude_Score>  (1) 
6.6703230498554467

$$$$