Mercurial > repos > bgruening > openbabel_remove_protonation_state

annotate ob_genProp.py @ 15:22a866858b81 draft default tip

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
author bgruening
date Thu, 15 Aug 2024 11:00:20 +0000
parents b578d0c101cd
children
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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 argparse
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8 import sys
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10 import cheminfolib
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11 import openbabel
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12 from openbabel import pybel
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14 openbabel.obErrorLog.StopLogging()
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17 def parse_command_line(argv):
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18 parser = argparse.ArgumentParser()
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19 parser.add_argument("--iformat", default="sdf", help="input file format")
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20 parser.add_argument("-i", "--input", required=True, help="input file name")
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21 parser.add_argument(
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22 "--oformat", default="sdf", choices=["sdf", "table"], help="output file format"
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23 )
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24 parser.add_argument(
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25 "--header",
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26 type=bool,
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27 help="Include the header as the first line of the output table",
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28 )
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29 parser.add_argument("-o", "--output", required=True, help="output file name")
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30 return parser.parse_args()
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33 def compute_properties(args):
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34 if args.oformat == "sdf":
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35 outfile = pybel.Outputfile(args.oformat, args.output, overwrite=True)
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36 else:
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37 outfile = open(args.output, "w")
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38 if args.header:
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39 mol = next(pybel.readfile(args.iformat, args.input))
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40 metadata = cheminfolib.get_properties_ext(mol)
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41 outfile.write(
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42 "%s\n" % "\t".join([cheminfolib.ColumnNames[key] for key in metadata])
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43 )
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45 for mol in pybel.readfile(args.iformat, args.input):
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46 if mol.OBMol.NumHvyAtoms() > 5:
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47 metadata = cheminfolib.get_properties_ext(mol)
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48 if args.oformat == "sdf":
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49 [
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50 mol.data.update({cheminfolib.ColumnNames[key]: metadata[key]})
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51 for key in metadata
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52 ]
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53 outfile.write(mol)
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54 else:
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55 outfile.write(
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56 "%s\n" % ("\t".join([str(metadata[key]) for key in metadata]))
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57 )
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58 outfile.close()
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61 def __main__():
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62 """
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63 Physico-chemical properties are computed and stored as metadata in the sdf output file
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64 """
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65 args = parse_command_line(sys.argv)
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66 compute_properties(args)
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69 if __name__ == "__main__":
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70 __main__()