annotate change_title_to_metadata_value.py @ 15:22a866858b81 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 11:00:20 +0000
parents b578d0c101cd
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0eabdfaef1d1 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
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1 #!/usr/bin/env python
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2 # -*- coding: UTF-8 -*-
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4 """
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5 Change the title from a molecule file to metadata
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6 value of a given-id of the same molecule file.
0eabdfaef1d1 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
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7 """
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9 import argparse
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10 import random
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11 import string
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12
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13 from openbabel import openbabel, pybel
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15 openbabel.obErrorLog.StopLogging()
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18 def main():
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19 parser = argparse.ArgumentParser(
0eabdfaef1d1 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
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20 description="Change the title from a molecule file to metadata \
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21 value of a given-id of the same molecule file.",
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22 )
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23 parser.add_argument("--infile", "-i", required=True, help="path to the input file")
22a866858b81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
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24 parser.add_argument(
22a866858b81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
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25 "--outfile", "-o", required=True, help="path to the output file"
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26 )
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27 parser.add_argument(
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28 "--key",
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29 "-k",
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30 required=True,
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31 help="the metadata key from the sdf file which should inlcude the new title",
22a866858b81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
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32 )
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33 parser.add_argument(
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34 "--random", "-r", action="store_true", help="Add random suffix to the title."
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35 )
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37 args = parser.parse_args()
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39 output = pybel.Outputfile("sdf", args.outfile, overwrite=True)
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40 for mol in pybel.readfile("sdf", args.infile):
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41 if args.key in mol.data:
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42 mol.title = mol.data[args.key]
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43 if args.random:
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44 suffix = "".join(
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45 random.choice(string.ascii_lowercase + string.digits)
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46 for _ in range(13)
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47 )
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48 mol.title += "__%s" % suffix
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49 output.write(mol)
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51 output.close()
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54 if __name__ == "__main__":
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55 main()