view remove_protonation_state.py @ 15:22a866858b81 draft default tip

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf

#!/usr/bin/env python
"""
    Input: molecular input file.
    Output: Molecule file with removed ions and fragments.
    Copyright 2013, Bjoern Gruening and Xavier Lucas
"""
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")
    parser.add_argument("-o", "--output", required=True, help="output file name")
    return parser.parse_args()


def remove_protonation(args):
    outfile = pybel.Outputfile(args.iformat, args.output, overwrite=True)
    for mol in pybel.readfile(args.iformat, args.input):
        [atom.OBAtom.SetFormalCharge(0) for atom in mol.atoms]
        if "inchi" in mol.data:
            del mol.data["inchi"]  # remove inchi cache so modified mol is saved
        outfile.write(mol)
    outfile.close()


def __main__():
    """
    Remove any protonation state from each atom in each molecule.
    """
    args = parse_command_line()
    remove_protonation(args)


if __name__ == "__main__":
    __main__()