comparison multi_obgrep.py @ 13:ff2dd4b7d918 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"

12:340f8d63c1f4

    Output: Molecule file filtered with obgrep.
    Copyright 2013, Bjoern Gruening and Xavier Lucas
"""
import sys, os
import argparse
import openbabel
openbabel.obErrorLog.StopLogging()
import pybel
import multiprocessing
import tempfile
import subprocess
import shutil
import shlex

def parse_command_line():
    parser = argparse.ArgumentParser()
    parser.add_argument('-i', '--infile', required=True, help='Molecule file.')
    parser.add_argument('-q', '--query',  required=True, help='Query file, containing different SMARTS in each line.')
    parser.add_argument('-o', '--outfile', required=True, help='Path to the output file.')

13:ff2dd4b7d918

    Output: Molecule file filtered with obgrep.
    Copyright 2013, Bjoern Gruening and Xavier Lucas
"""
import sys, os
import argparse
import multiprocessing
import tempfile
import subprocess
import shutil
import shlex

from openbabel import openbabel, pybel
openbabel.obErrorLog.StopLogging()
def parse_command_line():
    parser = argparse.ArgumentParser()
    parser.add_argument('-i', '--infile', required=True, help='Molecule file.')
    parser.add_argument('-q', '--query',  required=True, help='Query file, containing different SMARTS in each line.')
    parser.add_argument('-o', '--outfile', required=True, help='Path to the output file.')