Mercurial > repos > bgruening > openbabel_genprop
comparison ob_genProp.py @ 12:a72ae2711a97 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author | bgruening |
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date | Tue, 28 Jul 2020 08:34:42 -0400 |
parents | df6d948e95ba |
children | 417845394cdf |
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11:e4ece69f1b32 | 12:a72ae2711a97 |
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6 """ | 6 """ |
7 import sys, os | 7 import sys, os |
8 import argparse | 8 import argparse |
9 import openbabel | 9 import openbabel |
10 openbabel.obErrorLog.StopLogging() | 10 openbabel.obErrorLog.StopLogging() |
11 import pybel | |
12 import cheminfolib | 11 import cheminfolib |
13 | 12 |
13 from openbabel import pybel | |
14 | 14 |
15 def parse_command_line(argv): | 15 def parse_command_line(argv): |
16 parser = argparse.ArgumentParser() | 16 parser = argparse.ArgumentParser() |
17 parser.add_argument('--iformat', default='sdf' , help='input file format') | 17 parser.add_argument('--iformat', default='sdf' , help='input file format') |
18 parser.add_argument('-i', '--input', required=True, help='input file name') | 18 parser.add_argument('-i', '--input', required=True, help='input file name') |