Mercurial > repos > bgruening > openbabel_remduplicates
comparison subsearch.py @ 12:50ca8845e7f5 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author | bgruening |
---|---|
date | Tue, 28 Jul 2020 08:38:56 -0400 |
parents | 75d6c2b7907a |
children | 12aca74f07d7 |
comparison
equal
deleted
inserted
replaced
11:854a7a169623 | 12:50ca8845e7f5 |
---|---|
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.') |