comparison remove_protonation_state.py @ 12:a72ae2711a97 draft

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

11:e4ece69f1b32

    Output: Molecule file with removed ions and fragments.
    Copyright 2013, Bjoern Gruening and Xavier Lucas
"""
import sys, os
import argparse
import openbabel
openbabel.obErrorLog.StopLogging()
import pybel

def parse_command_line():
    parser = argparse.ArgumentParser()
    parser.add_argument('--iformat', default='sdf' , help='input file format')
    parser.add_argument('-i', '--input', required=True, help='input file name')

12:a72ae2711a97

    Output: Molecule file with removed ions and fragments.
    Copyright 2013, Bjoern Gruening and Xavier Lucas
"""
import sys, os
import argparse

from openbabel import openbabel, pybel
openbabel.obErrorLog.StopLogging()

def parse_command_line():
    parser = argparse.ArgumentParser()
    parser.add_argument('--iformat', default='sdf' , help='input file format')
    parser.add_argument('-i', '--input', required=True, help='input file name')