Mercurial > repos > bgruening > openbabel_obgrep

comparison subsearch.py @ 11:78640d0127ce draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:36:19 -0400
parents b0311f002a5f
children 2912ebf12ef2
comparison
equal deleted inserted replaced
10:f27e2eaffb5f 11:78640d0127ce
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.')