# HG changeset patch
# User bgruening
# Date 1591203431 14400
# Node ID 4ba7350f00adb56f4f2f13db721c087136bfa86f
# Parent 7be0793dd4480cd5fc0a3bcf50c4641372628a6f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit 4a2d8ff54cacd0a755154760729058ab3cf28ee1"
diff -r 7be0793dd448 -r 4ba7350f00ad rbdock.py
--- a/rbdock.py Sat Apr 25 08:59:22 2020 -0400
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000
@@ -1,28 +0,0 @@
-import subprocess
-import argparse
-
-def main():
- parser = argparse.ArgumentParser(description='Simple wrapper for rbdock')
- parser.add_argument('-n', '--num', type=int, help='Number of docking poses to generate')
- parser.add_argument('-s', '--seed', type=int, help='Random seed')
- args = parser.parse_args()
-
- cmd = ['rbdock', '-i', 'ligands.sdf', '-r', 'receptor.prm', '-p', 'dock.prm', '-n', str(args.num), '-o', 'rdock_output']
- if args.seed != None:
- cmd += ['-s', str(args.seed)]
-
- ps = subprocess.Popen(cmd, stdout=subprocess.PIPE)
-
- error_counter = 0
- for stdout_line in iter(ps.stdout.readline, ''):
- if 'RBT_DOCKING_ERROR' in str(stdout_line):
- error_counter += 1
- if error_counter == 10:
- print(ps.stdout)
- exit(23)
- if ps.poll() != None:
- print(ps.stdout)
- exit(int(ps.poll()))
-
-if __name__ == "__main__":
- main()
diff -r 7be0793dd448 -r 4ba7350f00ad rxdock_macros.xml
--- a/rxdock_macros.xml Sat Apr 25 08:59:22 2020 -0400
+++ b/rxdock_macros.xml Wed Jun 03 12:57:11 2020 -0400
@@ -6,7 +6,7 @@
- rxdock
+ rxdock
diff -r 7be0793dd448 -r 4ba7350f00ad sort_filter.xml
--- a/sort_filter.xml Sat Apr 25 08:59:22 2020 -0400
+++ b/sort_filter.xml Wed Jun 03 12:57:11 2020 -0400
@@ -1,4 +1,4 @@
-
+
using the sdsort provided with rxDock
rxdock_macros.xml