Mercurial > repos > recetox > matchms

comparison matchms_similarity_wrapper.py @ 14:8af3f0718510 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b974ff354fa375975050026482e1b6ded8005682
author recetox
date Thu, 08 Sep 2022 14:46:18 +0000
parents cfa8b66fb106
children 71f521a6ee27
comparison
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13:cfa8b66fb106 14:8af3f0718510
80 ) 80 )
81 81
82 if args.ri_tolerance is not None: 82 if args.ri_tolerance is not None:
83 print("RI filtering with tolerance ", args.ri_tolerance) 83 print("RI filtering with tolerance ", args.ri_tolerance)
84 ri_matches = calculate_scores(reference_spectra, queries_spectra, MetadataMatch("retention_index", "difference", args.ri_tolerance)).scores 84 ri_matches = calculate_scores(reference_spectra, queries_spectra, MetadataMatch("retention_index", "difference", args.ri_tolerance)).scores
85 scores.scores["score"] = np.where(ri_matches, scores.scores["score"], 0.0) 85 scores._scores["score"] = np.where(ri_matches, scores.scores["score"], 0.0)
86 86
87 write_outputs(args, scores) 87 write_outputs(args, scores)
88 return 0 88 return 0
89 89
90 90