Mercurial > repos > bgruening > openbabel_genprop
comparison subsearch.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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4 Output: Moleculs filtered with specified substructures. | 4 Output: Moleculs filtered with specified substructures. |
5 Copyright 2013, Bjoern Gruening and Xavier Lucas | 5 Copyright 2013, Bjoern Gruening and Xavier Lucas |
6 """ | 6 """ |
7 import sys, os | 7 import sys, os |
8 import argparse | 8 import argparse |
9 import openbabel | |
10 openbabel.obErrorLog.StopLogging() | |
11 import pybel | |
12 import multiprocessing | 9 import multiprocessing |
13 import tempfile | 10 import tempfile |
14 import subprocess | 11 import subprocess |
15 import shutil | 12 import shutil |
13 | |
14 from openbabel import openbabel, pybel | |
15 openbabel.obErrorLog.StopLogging() | |
16 | 16 |
17 def parse_command_line(): | 17 def parse_command_line(): |
18 parser = argparse.ArgumentParser() | 18 parser = argparse.ArgumentParser() |
19 parser.add_argument('-i', '--infile', required=True, help='Molecule file.') | 19 parser.add_argument('-i', '--infile', required=True, help='Molecule file.') |
20 parser.add_argument('--iformat', help='Input format.') | 20 parser.add_argument('--iformat', help='Input format.') |