Mercurial > repos > computational-metabolomics > sirius_csifingerid
diff sirius_csifingerid.py @ 6:96b077221201 draft
"planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit a1dfcf9fe850298b80f3738611835a3ef53e820a"
author | computational-metabolomics |
---|---|
date | Fri, 04 Feb 2022 17:13:46 +0000 |
parents | 8fb51147d15e |
children | e29e64ff50bb |
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--- a/sirius_csifingerid.py Fri Feb 04 10:15:28 2022 +0000 +++ b/sirius_csifingerid.py Fri Feb 04 17:13:46 2022 +0000 @@ -42,7 +42,7 @@ exit() if args.temp_dir: - wd = os.path.join(args.temp_dir, 'temp') + wd = os.path.join(args.temp_dir, 'temp_'+str(uuid.uuid4())) os.mkdir(wd) if not os.path.exists(wd): @@ -396,33 +396,27 @@ # If rank_filter is zero then skip continue - if ('ConfidenceScore' in line - and 0 < float(confidence_filter) - and float(line['ConfidenceScore']) < - float(confidence_filter)): - # filter out those annotations that are less than - # the confidence filter value - continue + if 'ConfidenceScore' in line: + if isinstance(line['ConfidenceScore'], str): + # Value is NA or N/A + continue + + if (0 < float(confidence_filter) + and float(line['ConfidenceScore']) + < float(confidence_filter)): + # filter out those annotations that are less than + # the confidence filter value + continue line.update(ad) dwriter.writerow(line) - if backwards_compatible: - # Headers required in this format for tools that used - # v4.9.3 of SIRIUS-CSI:FingerID - s1 = "sed 's/InChIkey2D/inchikey2d/g' {r} > {r}".format(r=result_pth) - os.system(s1) - s2 = "sed 's/CSI:FingerIDScore/Score/' {r} > {r}".format(r=result_pth) - os.system(s2) - concat_output('compound_identifications.tsv', args.annotations_result_pth, args.rank_filter, - args.confidence_filter, - args.backwards_compatible) + args.confidence_filter) concat_output('canopus_summary.tsv', args.canopus_result_pth, 0, - 0, - False) + 0)