Mercurial > repos > bgruening > ctb_rdkit_descriptors

annotate sdf_to_tab.py @ 8:a1c53f0533b0 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
author bgruening
date Wed, 17 Feb 2021 12:59:43 +0000
parents d68bf44e1f5c
children 0993ac4f4a23
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617d4555d8d3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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1 #!/usr/bin/env python3
617d4555d8d3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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2 import argparse
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617d4555d8d3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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4 import pandas as pd
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5 from rdkit import Chem
617d4555d8d3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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617d4555d8d3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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8 def sdf_to_tab(vars):
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9 mols = Chem.SDMolSupplier(vars.inp, sanitize=False)
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10 df = pd.DataFrame() # for output
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617d4555d8d3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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12 for n in range(len(mols)):
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13 if mols[n]:
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14 d = mols[n].GetPropsAsDict()
617d4555d8d3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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15 # filter dict for desired props
617d4555d8d3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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16 if vars.props.strip() == '': # none specified, return all
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17 d = {prop: val for (prop, val) in d.items() if not any(x in str(val) for x in ['\n', '\t'])} # remove items containing newlines or tabs
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18 else:
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19 d = {prop: val for (prop, val) in d.items() if prop in vars.props.replace(' ', '').split(',')} # remove items not requested via CLI
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20 if vars.name:
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21 d['SDFMoleculeName'] = mols[n].GetProp('_Name')
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22 if vars.smiles:
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23 d['SMILES'] = Chem.MolToSmiles(mols[n], isomericSmiles=False)
617d4555d8d3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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24 d['Index'] = int(n)
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617d4555d8d3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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26 df = df.append(d, ignore_index=True)
617d4555d8d3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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27 else:
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28 print("Molecule could not be read - skipped.")
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30 df = df.astype({'Index': int}).set_index('Index')
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31 sorted_cols = sorted(df.columns.values.tolist())
d68bf44e1f5c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a03b1b7b283901a1510562f1e6eba41f70afaac4"
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32 df.to_csv(vars.out, sep='\t', header=vars.header, columns=sorted_cols)
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35 def main():
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36 parser = argparse.ArgumentParser(description="Convert SDF to tabular")
617d4555d8d3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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37 parser.add_argument('--inp', '-i', help="The input file", required=True)
617d4555d8d3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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38 parser.add_argument('--out', '-o', help="The output file", required=True)
617d4555d8d3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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39 parser.add_argument('--props', '-p', help="Properties to filter (leave blank for all)", required=True)
617d4555d8d3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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40 parser.add_argument('--header', '-t', action='store_true',
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41 help="Write property name as the first row.")
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42 parser.add_argument('--smiles', '-s', action='store_true',
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43 help="Include SMILES in output.")
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44 parser.add_argument('--name', '-n', action='store_true',
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45 help="Include molecule name in output.")
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46 sdf_to_tab(parser.parse_args())
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49 if __name__ == "__main__":
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50 main()