Mercurial > repos > recetox > matchms

comparison matchms_wrapper.py @ 5:672c22d7f004 draft

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit e4fdeb4c24f993c7f1a9ce851b9739ce9c0ff8e2"
author recetox
date Wed, 21 Jul 2021 07:43:45 +0000
parents 57959596262d
children 4571641de47a
comparison
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4:57959596262d 5:672c22d7f004
56 query_names = [spectra.metadata['name'] for spectra in scores.queries] 56 query_names = [spectra.metadata['name'] for spectra in scores.queries]
57 reference_names = [spectra.metadata['name'] for spectra in scores.references] 57 reference_names = [spectra.metadata['name'] for spectra in scores.references]
58 58
59 # Write scores to dataframe 59 # Write scores to dataframe
60 dataframe_scores = DataFrame(data=[entry["score"] for entry in scores.scores], index=reference_names, columns=query_names) 60 dataframe_scores = DataFrame(data=[entry["score"] for entry in scores.scores], index=reference_names, columns=query_names)
61 dataframe_scores.to_csv(args.output_filename_scores, sep=';') 61 dataframe_scores.to_csv(args.output_filename_scores, sep='\t')
62 62
63 # Write number of matches to dataframe 63 # Write number of matches to dataframe
64 dataframe_matches = DataFrame(data=[entry["matches"] for entry in scores.scores], index=reference_names, columns=query_names) 64 dataframe_matches = DataFrame(data=[entry["matches"] for entry in scores.scores], index=reference_names, columns=query_names)
65 dataframe_matches.to_csv(args.output_filename_matches, sep=';') 65 dataframe_matches.to_csv(args.output_filename_matches, sep='\t')
66 return 0 66 return 0
67 67
68 68
69 if __name__ == "__main__": 69 if __name__ == "__main__":
70 main(argv=sys.argv[1:]) 70 main(argv=sys.argv[1:])