Mercurial > repos > recetox > matchms_formatter

comparison test-data/remove_spectra/require_inchi_removed_spectra.msp @ 29:6501d0287dcd draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 2abca9206b76bf42e6322d751ed3a31a6cc003a4
author recetox
date Tue, 04 Jun 2024 07:13:22 +0000
parents 8bd942dcf1ad
children
comparison
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28:8bd942dcf1ad 29:6501d0287dcd
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: 0.0
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