diff test-data/ob_prepare_ligands2.pdbqt @ 12:50ca8845e7f5 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:38:56 -0400
parents e289f65f6b91
children
line wrap: on
line diff
--- a/test-data/ob_prepare_ligands2.pdbqt	Thu Apr 09 10:08:32 2020 -0400
+++ b/test-data/ob_prepare_ligands2.pdbqt	Tue Jul 28 08:38:56 2020 -0400
@@ -10,55 +10,55 @@
 REMARK                            x       y       z     vdW  Elec       q    Type
 REMARK                         _______ _______ _______ _____ _____    ______ ____
 ROOT
-ATOM      1  C   UNL     1      -2.650   2.250   0.000  0.00  0.00    +0.191 C 
-ATOM      2  C   UNL     1      -1.830   0.930   0.000  0.00  0.00    +0.174 C 
-ATOM      3  N   UNL     1      -0.980  -0.780   0.000  0.00  0.00    -0.307 N 
-ATOM      4  C   UNL     1       0.240  -1.440   0.000  0.00  0.00    +0.077 A 
-ATOM      5  C   UNL     1       0.240  -2.770   0.000  0.00  0.00    +0.015 A 
-ATOM      6  C   UNL     1       1.430  -3.470   0.000  0.00  0.00    -0.008 A 
-ATOM      7  C   UNL     1       2.660  -2.750   0.000  0.00  0.00    +0.052 A 
-ATOM      8  C   UNL     1       2.680  -1.460   0.000  0.00  0.00    +0.022 A 
-ATOM      9  C   UNL     1       3.790   0.560   0.000  0.00  0.00    +0.008 A 
-ATOM     10  C   UNL     1       2.640   1.240   0.000  0.00  0.00    +0.052 A 
-ATOM     11  N   UNL     1       1.490   0.540   0.000  0.00  0.00    -0.311 N 
-ATOM     12  C   UNL     1       0.500   2.180   0.000  0.00  0.00    +0.224 C 
-ATOM     13  C   UNL     1      -0.240   3.520   0.000  0.00  0.00    +0.080 C 
-ATOM     14  C   UNL     1       2.640   2.590   0.000  0.00  0.00    +0.026 A 
-ATOM     15  C   UNL     1       3.810   3.290   0.000  0.00  0.00    +0.002 A 
-ATOM     16  C   UNL     1       4.960   2.630   0.000  0.00  0.00    +0.001 A 
-ATOM     17  C   UNL     1       4.960   1.280   0.000  0.00  0.00    +0.010 A 
-ATOM     18  C   UNL     1       3.850  -3.630   0.000  0.00  0.00    +0.245 C 
-ATOM     19  O   UNL     1       4.997  -3.278   0.000  0.00  0.00    -0.270 OA
-ATOM     20  N   UNL     1       3.260  -5.080   0.000  0.00  0.00    -0.307 N 
-ATOM     21  H   UNL     1       3.779  -5.916   0.000  0.00  0.00    +0.149 HD
-ATOM     22  C   UNL     1       1.760  -4.970   0.000  0.00  0.00    +0.141 C 
-ATOM     23  C   UNL     1      -2.130  -2.790   0.000  0.00  0.00    +0.008 A 
-ATOM     24  C   UNL     1      -3.340  -3.470   0.000  0.00  0.00    +0.010 A 
-ATOM     25  C   UNL     1      -4.580  -2.770   0.000  0.00  0.00    +0.001 A 
-ATOM     26  C   UNL     1      -4.550  -1.480   0.000  0.00  0.00    +0.002 A 
-ATOM     27  C   UNL     1      -3.320  -0.760   0.000  0.00  0.00    +0.026 A 
-ATOM     28  C   UNL     1       1.450  -0.760   0.000  0.00  0.00    +0.077 A 
-ATOM     29  C   UNL     1      -2.130  -1.460   0.000  0.00  0.00    +0.053 A 
-ATOM     30  C   UNL     1      -3.030   0.930   0.000  0.00  0.00    +0.069 C 
-ATOM     31  O   UNL     1      -1.060   2.180   0.000  0.00  0.00    -0.328 OA
-ATOM     32  C   UNL     1      -1.810   3.500   0.000  0.00  0.00    +0.114 C 
+ATOM      1  C   UNL     1      -2.650   2.250   0.000  0.00  0.00    +0.000 C 
+ATOM      2  C   UNL     1      -1.810   3.500   0.000  0.00  0.00    +0.000 C 
+ATOM      3  C   UNL     1      -0.240   3.520   0.000  0.00  0.00    +0.000 C 
+ATOM      4  C   UNL     1       0.500   2.180   0.000  0.00  0.00    +0.000 C 
+ATOM      5  O   UNL     1      -1.060   2.180   0.000  0.00  0.00    +0.000 OA
+ATOM      6  C   UNL     1      -1.830   0.930   0.000  0.00  0.00    +0.000 C 
+ATOM      7  C   UNL     1      -3.030   0.930   0.000  0.00  0.00    +0.000 C 
+ATOM      8  N   UNL     1      -0.980  -0.780   0.000  0.00  0.00    +0.000 N 
+ATOM      9  C   UNL     1      -2.130  -1.460   0.000  0.00  0.00    +0.000 A 
+ATOM     10  C   UNL     1      -3.320  -0.760   0.000  0.00  0.00    +0.000 A 
+ATOM     11  C   UNL     1      -4.550  -1.480   0.000  0.00  0.00    +0.000 A 
+ATOM     12  C   UNL     1      -4.580  -2.770   0.000  0.00  0.00    +0.000 A 
+ATOM     13  C   UNL     1      -3.340  -3.470   0.000  0.00  0.00    +0.000 A 
+ATOM     14  C   UNL     1      -2.130  -2.790   0.000  0.00  0.00    +0.000 A 
+ATOM     15  C   UNL     1       0.240  -2.770   0.000  0.00  0.00    +0.000 A 
+ATOM     16  C   UNL     1       1.430  -3.470   0.000  0.00  0.00    +0.000 A 
+ATOM     17  C   UNL     1       1.760  -4.970   0.000  0.00  0.00    +0.000 C 
+ATOM     18  N   UNL     1       3.260  -5.080   0.000  0.00  0.00    +0.000 N 
+ATOM     19  C   UNL     1       3.850  -3.630   0.000  0.00  0.00    +0.000 C 
+ATOM     20  O   UNL     1       4.997  -3.278   0.000  0.00  0.00    +0.000 OA
+ATOM     21  C   UNL     1       2.660  -2.750   0.000  0.00  0.00    +0.000 A 
+ATOM     22  C   UNL     1       2.680  -1.460   0.000  0.00  0.00    +0.000 A 
+ATOM     23  C   UNL     1       3.790   0.560   0.000  0.00  0.00    +0.000 A 
+ATOM     24  C   UNL     1       4.960   1.280   0.000  0.00  0.00    +0.000 A 
+ATOM     25  C   UNL     1       4.960   2.630   0.000  0.00  0.00    +0.000 A 
+ATOM     26  C   UNL     1       3.810   3.290   0.000  0.00  0.00    +0.000 A 
+ATOM     27  C   UNL     1       2.640   2.590   0.000  0.00  0.00    +0.000 A 
+ATOM     28  C   UNL     1       2.640   1.240   0.000  0.00  0.00    +0.000 A 
+ATOM     29  N   UNL     1       1.490   0.540   0.000  0.00  0.00    +0.000 N 
+ATOM     30  C   UNL     1       1.450  -0.760   0.000  0.00  0.00    +0.000 A 
+ATOM     31  C   UNL     1       0.240  -1.440   0.000  0.00  0.00    +0.000 A 
+ATOM     32  H   UNL     1       3.779  -5.916   0.000  0.00  0.00    +0.000 HD
 ENDROOT
-BRANCH  32  33
-ATOM     33  N   UNL     1      -2.551   4.803   0.000  0.00  0.00    -0.295 N 
-ATOM     34  C   UNL     1      -4.052   4.814   0.000  0.00  0.00    +0.247 C 
-ATOM     35  O   UNL     1      -4.659   3.778   0.000  0.00  0.00    -0.270 OA
-ATOM     36  C   UNL     1      -1.944   5.838   0.000  0.00  0.00    +0.132 C 
-BRANCH  34  37
-ATOM     37  C   UNL     1      -4.794   6.118   0.000  0.00  0.00    +0.037 A 
-ATOM     38  C   UNL     1      -4.033   7.411   0.000  0.00  0.00    +0.013 A 
-ATOM     39  C   UNL     1      -4.772   8.716   0.000  0.00  0.00    +0.001 A 
+BRANCH   2  33
+ATOM     33  N   UNL     1      -2.551   4.803   0.000  0.00  0.00    +0.000 N 
+ATOM     34  C   UNL     1      -1.944   5.838   0.000  0.00  0.00    +0.000 C 
+ATOM     35  C   UNL     1      -4.052   4.814   0.000  0.00  0.00    +0.000 C 
+ATOM     36  O   UNL     1      -4.659   3.778   0.000  0.00  0.00    +0.000 OA
+BRANCH  35  37
+ATOM     37  C   UNL     1      -4.794   6.118   0.000  0.00  0.00    +0.000 A 
+ATOM     38  C   UNL     1      -6.294   6.131   0.000  0.00  0.00    +0.000 A 
+ATOM     39  C   UNL     1      -7.033   7.436   0.000  0.00  0.00    +0.000 A 
 ATOM     40  C   UNL     1      -6.272   8.729   0.000  0.00  0.00    +0.000 A 
-ATOM     41  C   UNL     1      -7.033   7.436   0.000  0.00  0.00    +0.001 A 
-ATOM     42  C   UNL     1      -6.294   6.131   0.000  0.00  0.00    +0.013 A 
-ENDBRANCH  34  37
-ENDBRANCH  32  33
+ATOM     41  C   UNL     1      -4.772   8.716   0.000  0.00  0.00    +0.000 A 
+ATOM     42  C   UNL     1      -4.033   7.411   0.000  0.00  0.00    +0.000 A 
+ENDBRANCH  35  37
+ENDBRANCH   2  33
 BRANCH   1  44
-ATOM     43  C   UNL     1      -4.720   3.343   0.000  0.00  0.00    +0.194 C 
-ATOM     44  O   UNL     1      -4.147   2.289   0.000  0.00  0.00    -0.373 OA
+ATOM     43  C   UNL     1      -4.720   3.343   0.000  0.00  0.00    +0.000 C 
+ATOM     44  O   UNL     1      -4.147   2.289   0.000  0.00  0.00    +0.000 OA
 ENDBRANCH   1  44
 TORSDOF 3