Mercurial > repos > bgruening > openbabel_structure_distance_finder
diff change_title_to_metadata_value.py @ 3:49242402887b draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 1fe240ef0064a1a4a66d9be1ccace53824280b75"
author | bgruening |
---|---|
date | Mon, 19 Oct 2020 14:40:22 +0000 |
parents | 4c9d6b47045c |
children | 8302ab092300 |
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--- a/change_title_to_metadata_value.py Tue Jul 28 08:38:28 2020 -0400 +++ b/change_title_to_metadata_value.py Mon Oct 19 14:40:22 2020 +0000 @@ -6,29 +6,27 @@ value of a given-id of the same molecule file. """ -import os -import sys import argparse import random import string - from openbabel import openbabel, pybel openbabel.obErrorLog.StopLogging() + def main(): parser = argparse.ArgumentParser( description="Change the title from a molecule file to metadata \ -value of a given-id of the same molecule file.", + value of a given-id of the same molecule file.", ) - parser.add_argument('--infile', '-i', - required=True, help="path to the input file") - parser.add_argument('--outfile', '-o', - required=True, help="path to the output file") - parser.add_argument('--key', '-k', - required=True, help="the metadata key from the sdf file which should inlcude the new title") - parser.add_argument('--random', '-r', - action="store_true", help="Add random suffix to the title.") + parser.add_argument('--infile', '-i', required=True, + help="path to the input file") + parser.add_argument('--outfile', '-o', required=True, + help="path to the output file") + parser.add_argument('--key', '-k', required=True, + help="the metadata key from the sdf file which should inlcude the new title") + parser.add_argument('--random', '-r', action="store_true", + help="Add random suffix to the title.") args = parser.parse_args() @@ -39,11 +37,10 @@ if args.random: suffix = ''.join(random.choice(string.ascii_lowercase + string.digits) for _ in range(13)) mol.title += '__%s' % suffix - output.write( mol ) + output.write(mol) output.close() if __name__ == "__main__": main() -