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view test-data/transfs_changed_name.sdf @ 11:9249b0e0e6bd draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit cda909c5e0b88fa3d12abe43fc72b8dd0729417a"
author bgruening
date Thu, 09 Apr 2020 10:05:44 -0400
parents 34fb5da28776
children
line wrap: on
line source

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
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 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
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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

$$$$