Mercurial > repos > bgruening > openbabel_remove_protonation_state

annotate ob_genProp.py @ 7:00263ca6ffb8 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e
author bgruening
date Tue, 07 May 2019 13:36:41 -0400
parents 0eabdfaef1d1
children bf4e668b6690
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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: Physico-chemical properties are computed and stored as metadata in the sdf output file.
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5 Copyright 2012, Bjoern Gruening and Xavier Lucas
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6 """
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7 import sys, os
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8 import argparse
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9 import openbabel
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10 openbabel.obErrorLog.StopLogging()
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11 import pybel
0eabdfaef1d1 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
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12 import cheminfolib
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15 def parse_command_line(argv):
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16 parser = argparse.ArgumentParser()
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17 parser.add_argument('--iformat', default='sdf' , help='input file format')
0eabdfaef1d1 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
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18 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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19 parser.add_argument('--oformat', default='sdf', choices = ['sdf', 'table'] , help='output file format')
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20 parser.add_argument('--header', type=bool, help='Include the header as the first line of the output table')
0eabdfaef1d1 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
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21 parser.add_argument('-o', '--output', required=True, help='output file name')
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22 return parser.parse_args()
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23
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24 def compute_properties(args):
0eabdfaef1d1 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
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25 if args.oformat == 'sdf':
0eabdfaef1d1 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
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26 outfile = pybel.Outputfile(args.oformat, args.output, overwrite=True)
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27 else:
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28 outfile = open(args.output, 'w')
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29 if args.header:
0eabdfaef1d1 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
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30 mol = next(pybel.readfile(args.iformat, args.input))
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31 metadata = cheminfolib.get_properties_ext(mol)
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32 outfile.write( '%s\n' % '\t'.join( [ cheminfolib.ColumnNames[key] for key in metadata ] ) )
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33
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34 for mol in pybel.readfile(args.iformat, args.input):
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35 if mol.OBMol.NumHvyAtoms() > 5:
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36 metadata = cheminfolib.get_properties_ext(mol)
0eabdfaef1d1 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
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37 if args.oformat == 'sdf':
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38 [ mol.data.update( { cheminfolib.ColumnNames[key] : metadata[key] } ) for key in metadata ]
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39 outfile.write(mol)
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40 else:
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41 outfile.write( '%s\n' % ('\t'.join( [ str(metadata[key]) for key in metadata ] ) ) )
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42 outfile.close()
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43
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44 def __main__():
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45 """
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46 Physico-chemical properties are computed and stored as metadata in the sdf output file
0eabdfaef1d1 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
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47 """
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48 args = parse_command_line(sys.argv)
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49 compute_properties(args)
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50
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51 if __name__ == "__main__" :
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52 __main__()