diff test-data/ob_prepare_ligands1.pdbqt @ 8:d00ae56d3ba5 draft

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
author bgruening
date Fri, 10 May 2019 08:53:48 -0400
parents
children 1c66bf08f687
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ob_prepare_ligands1.pdbqt	Fri May 10 08:53:48 2019 -0400
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+REMARK  Name = 
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: O_1  and  C_2
+REMARK    2  A    between atoms: C_6  and  C_8
+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
+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  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
+ENDBRANCH  20  26
+ENDBRANCH   1  22
+TORSDOF 2