Mercurial > repos > bgruening > autodock_vina_prepare_receptor

changeset 2:05a13d377b28 draft default tip

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:18:41 -0400
parents 8b9b960c9409
children
files prepare_receptor.xml test-data/3u1i_for_DM.pdbqt
diffstat 2 files changed, 24 insertions(+), 20 deletions(-) [+]
line wrap: on
line diff
--- a/prepare_receptor.xml	Tue May 07 13:32:31 2019 -0400
+++ b/prepare_receptor.xml	Tue Jul 28 08:18:41 2020 -0400
@@ -1,7 +1,11 @@
-<tool id="prepare_receptor" name="Prepare receptor" version="0.1.0">
+<tool id="prepare_receptor" name="Prepare receptor" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
+    <macros>
+        <token name="@TOOL_VERSION@">1.5.7</token>
+        <token name="@GALAXY_VERSION@">0</token>
+    </macros>
     <description>Tool to prepare receptor for docking with Autodock Vina</description>
     <requirements>
-        <requirement type="package" version="1.5.6">mgltools</requirement>
+        <requirement type="package" version="@TOOL_VERSION@">mgltools</requirement>
     </requirements>
     <stdio>
         <exit_code range="1" />
--- a/test-data/3u1i_for_DM.pdbqt	Tue May 07 13:32:31 2019 -0400
+++ b/test-data/3u1i_for_DM.pdbqt	Tue Jul 28 08:18:41 2020 -0400
@@ -450,29 +450,29 @@
 ATOM    449  CD  PRO B   8      25.745  11.041  12.475  1.00  0.00     0.127 C 
 ATOM    450  N   SER B   9      21.269  10.724  14.011  1.00  0.00    -0.344 N 
 ATOM    451  HN  SER B   9      21.367   9.849  14.527  1.00  0.00     0.163 HD
-ATOM    452  CA  SER B   9      19.949  11.377  13.999  1.00  0.00     0.202 C 
-ATOM    453  C   SER B   9      19.770  12.480  15.072  1.00  0.00     0.301 A 
-ATOM    454  O   SER B   9      20.574  12.560  16.009  1.00  0.00    -0.270 OA
+ATOM    452  CA  SER B   9      19.949  11.377  13.999  1.00  0.00     0.192 C 
+ATOM    453  C   SER B   9      19.770  12.480  15.072  1.00  0.00     0.183 C 
+ATOM    454  O   SER B   9      20.574  12.560  16.009  1.00  0.00    -0.280 OA
 ATOM    455  CB  SER B   9      18.863  10.301  14.115  1.00  0.00     0.198 C 
 ATOM    456  OG  SER B   9      19.383   9.128  14.714  1.00  0.00    -0.398 OA
 ATOM    457  HG  SER B   9      18.710   8.461  14.786  1.00  0.00     0.209 HD
-ATOM    458  N   PRO B  10      18.714  13.328  14.944  1.00  0.00     0.031 N 
-ATOM    459  CA  PRO B  10      18.566  14.524  15.806  1.00  0.00     0.252 A 
-ATOM    460  C   PRO B  10      18.654  14.261  17.317  1.00  0.00     0.238 A 
-ATOM    461  O   PRO B  10      17.745  13.675  17.903  1.00  0.00    -0.286 OA
-ATOM    462  CB  PRO B  10      17.176  15.066  15.429  1.00  0.00     0.043 A 
-ATOM    463  CG  PRO B  10      16.928  14.558  14.048  1.00  0.00     0.037 C 
-ATOM    464  CD  PRO B  10      17.583  13.200  14.000  1.00  0.00     0.251 C 
+ATOM    458  N   PRO B  10      18.714  13.328  14.944  1.00  0.00    -0.337 N 
+ATOM    459  CA  PRO B  10      18.566  14.524  15.806  1.00  0.00     0.086 A 
+ATOM    460  C   PRO B  10      18.654  14.261  17.317  1.00  0.00     0.195 A 
+ATOM    461  O   PRO B  10      17.745  13.675  17.903  1.00  0.00    -0.302 OA
+ATOM    462  CB  PRO B  10      17.176  15.066  15.429  1.00  0.00     0.027 A 
+ATOM    463  CG  PRO B  10      16.928  14.558  14.048  1.00  0.00     0.034 C 
+ATOM    464  CD  PRO B  10      17.583  13.200  14.000  1.00  0.00     0.108 C 
 ATOM    465  N   PRO B  11      17.891  13.991  16.272  1.00  0.00     0.000 N 
-ATOM    466  CA  PRO B  11      16.518  13.614  16.651  1.00  0.00     0.091 C 
-ATOM    467  C   PRO B  11      16.138  13.671  18.106  1.00  0.00     0.223 C 
-ATOM    468  O   PRO B  11      16.740  13.014  18.954  1.00  0.00    -0.273 OA
+ATOM    466  CA  PRO B  11      16.518  13.614  16.651  1.00  0.00     0.112 C 
+ATOM    467  C   PRO B  11      16.138  13.671  18.106  1.00  0.00     0.264 C 
+ATOM    468  O   PRO B  11      16.740  13.014  18.954  1.00  0.00    -0.251 OA
 ATOM    469  CB  PRO B  11      16.185  12.191  16.140  1.00  0.00     0.018 C 
-ATOM    470  CG  PRO B  11      17.560  11.599  15.871  1.00  0.00     0.054 C 
-ATOM    471  CD  PRO B  11      18.432  12.857  15.512  1.00  0.00     0.263 A 
-ATOM    472  N   GLU B  12      15.063  14.468  18.306  1.00  0.00    -0.347 N 
-ATOM    473  HN  GLU B  12      14.720  14.811  17.409  1.00  0.00     0.163 HD
-ATOM    474  CA  GLU B  12      14.242  14.993  19.371  1.00  0.00     0.177 C 
+ATOM    470  CG  PRO B  11      17.560  11.599  15.871  1.00  0.00     0.024 C 
+ATOM    471  CD  PRO B  11      18.432  12.857  15.512  1.00  0.00     0.083 A 
+ATOM    472  N   GLU B  12      15.063  14.468  18.306  1.00  0.00    -0.333 N 
+ATOM    473  HN  GLU B  12      14.720  14.811  17.409  1.00  0.00     0.165 HD
+ATOM    474  CA  GLU B  12      14.242  14.993  19.371  1.00  0.00     0.178 C 
 ATOM    475  C   GLU B  12      14.328  14.221  20.679  1.00  0.00     0.241 C 
 ATOM    476  O   GLU B  12      14.948  13.156  20.778  1.00  0.00    -0.271 OA
 ATOM    477  CB  GLU B  12      12.791  15.061  18.810  1.00  0.00     0.045 C