Mercurial > repos > bgruening > openbabel_compound_convert

comparison ob_genProp.py @ 12:1c66bf08f687 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:41:13 -0400
parents edb576416262
children 1400d1977e7b
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11:b59c91adeac1 12:1c66bf08f687
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')