diff test-data/transfs_changed_name.sdf @ 10:976a5975b952 draft

"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
parents
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/transfs_changed_name.sdf	Wed Mar 25 16:45:37 2020 -0400
@@ -0,0 +1,186 @@
+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
+
+$$$$