comparison matchms_similarity_wrapper.py @ 2:67ed0d4f3724 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b974ff354fa375975050026482e1b6ded8005682

1:f680068b7863

    )

    if args.ri_tolerance is not None:
        print("RI filtering with tolerance ", args.ri_tolerance)
        ri_matches = calculate_scores(reference_spectra, queries_spectra, MetadataMatch("retention_index", "difference", args.ri_tolerance)).scores
        scores.scores["score"] = np.where(ri_matches, scores.scores["score"], 0.0)

    write_outputs(args, scores)
    return 0

2:67ed0d4f3724

    )

    if args.ri_tolerance is not None:
        print("RI filtering with tolerance ", args.ri_tolerance)
        ri_matches = calculate_scores(reference_spectra, queries_spectra, MetadataMatch("retention_index", "difference", args.ri_tolerance)).scores
        scores._scores["score"] = np.where(ri_matches, scores.scores["score"], 0.0)

    write_outputs(args, scores)
    return 0