annotate remove_protonation_state.py @ 5:8302ab092300 draft default tip

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
author bgruening
date Thu, 15 Aug 2024 11:01:11 +0000
parents 49242402887b
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1 #!/usr/bin/env python
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2 """
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3 Input: molecular input file.
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4 Output: Molecule file with removed ions and fragments.
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5 Copyright 2013, Bjoern Gruening and Xavier Lucas
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6 """
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7 import argparse
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9 from openbabel import openbabel, pybel
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11 openbabel.obErrorLog.StopLogging()
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14 def parse_command_line():
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15 parser = argparse.ArgumentParser()
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16 parser.add_argument("--iformat", default="sdf", help="input file format")
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17 parser.add_argument("-i", "--input", required=True, help="input file name")
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18 parser.add_argument("-o", "--output", required=True, help="output file name")
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19 return parser.parse_args()
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22 def remove_protonation(args):
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23 outfile = pybel.Outputfile(args.iformat, args.output, overwrite=True)
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24 for mol in pybel.readfile(args.iformat, args.input):
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25 [atom.OBAtom.SetFormalCharge(0) for atom in mol.atoms]
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26 if "inchi" in mol.data:
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27 del mol.data["inchi"] # remove inchi cache so modified mol is saved
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28 outfile.write(mol)
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29 outfile.close()
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32 def __main__():
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33 """
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34 Remove any protonation state from each atom in each molecule.
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35 """
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36 args = parse_command_line()
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37 remove_protonation(args)
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40 if __name__ == "__main__":
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41 __main__()