Mercurial > repos > bgruening > openbabel_genprop
diff change_title_to_metadata_value.py @ 10:c427987b54fd draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
author | bgruening |
---|---|
date | Wed, 25 Mar 2020 16:42:06 -0400 |
parents | df6d948e95ba |
children | a72ae2711a97 |
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--- a/change_title_to_metadata_value.py Thu Aug 22 10:22:36 2019 -0400 +++ b/change_title_to_metadata_value.py Wed Mar 25 16:42:06 2020 -0400 @@ -12,6 +12,8 @@ import openbabel openbabel.obErrorLog.StopLogging() import pybel +import random +import string def main(): @@ -25,14 +27,18 @@ 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() output = pybel.Outputfile("sdf", args.outfile, overwrite=True) - for mol in pybel.readfile("sdf", args.infile): if args.key in mol.data: mol.title = mol.data[args.key] + if args.random: + suffix = ''.join(random.choice(string.ascii_lowercase + string.digits) for _ in range(13)) + mol.title += '__%s' % suffix output.write( mol ) output.close()