Mercurial > repos > recetox > matchms_fingerprint_similarity
comparison test-data/remove_spectra/require_filter.msp @ 16:ad9d2d1b2b8d draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 2abca9206b76bf42e6322d751ed3a31a6cc003a4
author | recetox |
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date | Tue, 04 Jun 2024 07:12:20 +0000 |
parents | c2d546691b7a |
children |
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15:c2d546691b7a | 16:ad9d2d1b2b8d |
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2 ID: 2011 | 2 ID: 2011 |
3 COMMENT: SpectrumID: 1519953; Source: C4-1998-38-3; Class: Benzenoids; CASRN not real! | 3 COMMENT: SpectrumID: 1519953; Source: C4-1998-38-3; Class: Benzenoids; CASRN not real! |
4 PARENT_MASS: 347.930801 | 4 PARENT_MASS: 347.930801 |
5 PUBCHEMID: 10970124 | 5 PUBCHEMID: 10970124 |
6 NOMINAL_MASS: 348 | 6 NOMINAL_MASS: 348 |
7 RETENTION_INDEX: 0 | |
7 SMILES: nan | 8 SMILES: nan |
8 NUM PEAKS: 3 | 9 NUM PEAKS: 3 |
9 292.0 999.0 | 10 292.0 999.0 |
10 314.0 118.89 | 11 314.0 118.89 |
11 348.0 734.24 | 12 348.0 734.24 |