Mercurial > repos > bgruening > prepare_ligands_for_docking

comparison subsearch.py @ 4:de4c80d17527 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 08:40:43 -0400
parents 06340f46ecb8
children a5f4b80e6769
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3:015ccbd1ad68 4:de4c80d17527
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.')