Mercurial > repos > bgruening > openbabel_filter

view test-data/transfs.sdf @ 13:ff2dd4b7d918 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:40:01 -0400
parents da03b00048b1
children
line wrap: on
line source

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

$$$$