Mercurial > repos > bgruening > openbabel_remove_protonation_state

annotate ob_remIons.py @ 14:e376ba0fcde0 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 327c29cc43f56d7067ab9fa51323ea31951db98b"
author bgruening
date Tue, 10 Nov 2020 20:34:01 +0000
parents b578d0c101cd
children 22a866858b81
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1 #!/usr/bin/env python
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3 """
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4 Input: molecular input file.
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5 Output: Molecule file with removed ions and fragments.
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6 Copyright 2012, Bjoern Gruening and Xavier Lucas
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7 """
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8 import argparse
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bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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10 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')
0eabdfaef1d1 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
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18 parser.add_argument('-o', '--output', required=True, help='output file name')
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19 parser.add_argument('-idx', default=False, action='store_true', help='should output be an indexed text table? works only for inchi/smiles, otherwise is ignored')
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20 return parser.parse_args()
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23 def remove_ions(args):
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24 with open(args.output, 'w') as outfile:
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25 for index, mol in enumerate(pybel.readfile(args.iformat, args.input)):
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26 if mol.OBMol.NumHvyAtoms() > 5:
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27 mol.OBMol.StripSalts(0)
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28 if 'inchi' in mol.data:
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29 del mol.data['inchi'] # remove inchi cache so modified mol is saved
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31 mol = mol.write(args.iformat) if mol.OBMol.NumHvyAtoms() > 5 else '\n'
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33 if args.idx and args.iformat in ['inchi', 'smi']:
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34 outfile.write(f'{index}\t{mol}')
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35 elif mol != '\n':
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36 outfile.write(f'{mol}')
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39 def __main__():
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40 """
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41 Remove any counterion and delete any fragment but the largest one for each molecule.
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42 """
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43 args = parse_command_line()
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44 remove_ions(args)
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47 if __name__ == "__main__":
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48 __main__()