Mercurial > repos > recetox > matchms_spectral_similarity

diff test-data/remove_spectra/require_inchi_removed_spectra.msp @ 16:26c92af1bd28 draft

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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 07:16:30 +0000
parents ee35dcec350a
children
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--- a/test-data/remove_spectra/require_inchi_removed_spectra.msp	Thu May 30 18:12:09 2024 +0000
+++ b/test-data/remove_spectra/require_inchi_removed_spectra.msp	Tue Jun 04 07:16:30 2024 +0000
@@ -4,6 +4,7 @@
 PARENT_MASS: 347.930801
 PUBCHEMID: 10970124
 NOMINAL_MASS: 348
+RETENTION_INDEX: 0.0
 SMILES: nan
 NUM PEAKS: 3
 292.0       999.0