diff test-data/ob_prepare_ligands1.pdbqt @ 12:bf4e668b6690 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:41:46 -0400
parents adc3b24c083f
children
line wrap: on
line diff
--- a/test-data/ob_prepare_ligands1.pdbqt	Thu Apr 09 10:11:55 2020 -0400
+++ b/test-data/ob_prepare_ligands1.pdbqt	Tue Jul 28 08:41:46 2020 -0400
@@ -6,36 +6,36 @@
 REMARK                            x       y       z     vdW  Elec       q    Type
 REMARK                         _______ _______ _______ _____ _____    ______ ____
 ROOT
-ATOM      1  C   UNL     1      -3.701   0.824   0.000  0.00  0.00    +0.163 A 
-ATOM      2  N   UNL     1      -2.491   1.539   0.000  0.00  0.00    -0.223 NA
-ATOM      3  C   UNL     1      -1.227   0.824   0.000  0.00  0.00    +0.124 A 
-ATOM      4  C   UNL     1      -1.227  -0.605   0.000  0.00  0.00    +0.196 A 
-ATOM      5  O   UNL     1       0.000  -1.319   0.000  0.00  0.00    -0.432 OA
-ATOM      6  C   UNL     1       1.227  -0.605   0.000  0.00  0.00    +0.230 A 
-ATOM      7  N   UNL     1       2.473  -1.319   0.000  0.00  0.00    -0.220 NA
-ATOM      8  C   UNL     1       3.737  -0.605   0.000  0.00  0.00    +0.114 A 
-ATOM      9  C   UNL     1       3.737   0.824   0.000  0.00  0.00    +0.021 A 
-ATOM     10  C   UNL     1       2.473   1.539   0.000  0.00  0.00    +0.017 A 
-ATOM     11  C   UNL     1      -2.491  -1.319   0.000  0.00  0.00    +0.169 A 
-ATOM     12  N   UNL     1      -2.506  -2.820   0.000  0.00  0.00    -0.308 N 
-ATOM     13  C   UNL     1      -3.813  -3.555   0.000  0.00  0.00    +0.134 C 
-ATOM     14  C   UNL     1      -3.831  -5.055   0.000  0.00  0.00    +0.178 C 
-ATOM     15  O   UNL     1      -2.540  -5.820   0.000  0.00  0.00    -0.377 OA
-ATOM     16  C   UNL     1      -1.233  -5.085   0.000  0.00  0.00    +0.178 C 
-ATOM     17  C   UNL     1      -1.216  -3.585   0.000  0.00  0.00    +0.134 C 
-ATOM     18  C   UNL     1       1.227   0.824   0.000  0.00  0.00    +0.066 A 
-ATOM     19  N   UNL     1      -3.701  -0.605   0.000  0.00  0.00    -0.209 NA
+ATOM      1  C   UNL     1      -3.701   0.824   0.000  0.00  0.00    +0.000 A 
+ATOM      2  N   UNL     1      -3.701  -0.605   0.000  0.00  0.00    +0.000 NA
+ATOM      3  C   UNL     1      -2.491  -1.319   0.000  0.00  0.00    +0.000 A 
+ATOM      4  N   UNL     1      -2.506  -2.820   0.000  0.00  0.00    +0.000 N 
+ATOM      5  C   UNL     1      -1.216  -3.585   0.000  0.00  0.00    +0.000 C 
+ATOM      6  C   UNL     1      -1.233  -5.085   0.000  0.00  0.00    +0.000 C 
+ATOM      7  O   UNL     1      -2.540  -5.820   0.000  0.00  0.00    +0.000 OA
+ATOM      8  C   UNL     1      -3.831  -5.055   0.000  0.00  0.00    +0.000 C 
+ATOM      9  C   UNL     1      -3.813  -3.555   0.000  0.00  0.00    +0.000 C 
+ATOM     10  C   UNL     1      -1.227  -0.605   0.000  0.00  0.00    +0.000 A 
+ATOM     11  O   UNL     1       0.000  -1.319   0.000  0.00  0.00    +0.000 OA
+ATOM     12  C   UNL     1       1.227  -0.605   0.000  0.00  0.00    +0.000 A 
+ATOM     13  N   UNL     1       2.473  -1.319   0.000  0.00  0.00    +0.000 NA
+ATOM     14  C   UNL     1       3.737  -0.605   0.000  0.00  0.00    +0.000 A 
+ATOM     15  C   UNL     1       3.737   0.824   0.000  0.00  0.00    +0.000 A 
+ATOM     16  C   UNL     1       2.473   1.539   0.000  0.00  0.00    +0.000 A 
+ATOM     17  C   UNL     1       1.227   0.824   0.000  0.00  0.00    +0.000 A 
+ATOM     18  C   UNL     1      -1.227   0.824   0.000  0.00  0.00    +0.000 A 
+ATOM     19  N   UNL     1      -2.491   1.539   0.000  0.00  0.00    +0.000 NA
 ENDROOT
-BRANCH   1  22
-ATOM     20  C   UNL     1      -7.602   1.560   0.000  0.00  0.00    +0.118 A 
-ATOM     21  C   UNL     1      -6.301   0.814   0.000  0.00  0.00    +0.057 A 
-ATOM     22  C   UNL     1      -5.004   1.568   0.000  0.00  0.00    +0.023 A 
-ATOM     23  C   UNL     1      -5.009   3.068   0.000  0.00  0.00    +0.012 A 
-ATOM     24  C   UNL     1      -6.310   3.814   0.000  0.00  0.00    +0.004 A 
-ATOM     25  C   UNL     1      -7.607   3.060   0.000  0.00  0.00    +0.045 A 
+BRANCH   1  24
+ATOM     20  C   UNL     1      -7.602   1.560   0.000  0.00  0.00    +0.000 A 
+ATOM     21  C   UNL     1      -7.607   3.060   0.000  0.00  0.00    +0.000 A 
+ATOM     22  C   UNL     1      -6.310   3.814   0.000  0.00  0.00    +0.000 A 
+ATOM     23  C   UNL     1      -5.009   3.068   0.000  0.00  0.00    +0.000 A 
+ATOM     24  C   UNL     1      -5.004   1.568   0.000  0.00  0.00    +0.000 A 
+ATOM     25  C   UNL     1      -6.301   0.814   0.000  0.00  0.00    +0.000 A 
 BRANCH  20  26
-ATOM     26  O   UNL     1      -8.640   0.957   0.000  0.00  0.00    -0.507 OA
-ATOM     27  H   UNL     1      -9.453   1.423   0.000  0.00  0.00    +0.292 HD
+ATOM     26  O   UNL     1      -8.640   0.957   0.000  0.00  0.00    +0.000 OA
+ATOM     27  H   UNL     1      -9.453   1.423   0.000  0.00  0.00    +0.000 HD
 ENDBRANCH  20  26
-ENDBRANCH   1  22
+ENDBRANCH   1  24
 TORSDOF 2