Mercurial > repos > recetox > matchms

comparison matchms_similarity_wrapper.py @ 2:67ed0d4f3724 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 14:48:21 +0000
parents f680068b7863
children 9f8532c99845
comparison
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1:f680068b7863 2:67ed0d4f3724
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