Mercurial > repos > recetox > matchms_fingerprint_similarity

diff test-data/remove_spectra/require_inchi_removed_spectra.msp @ 16:ad9d2d1b2b8d 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 07:12:20 +0000
parents c2d546691b7a
children
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--- a/test-data/remove_spectra/require_inchi_removed_spectra.msp	Thu May 30 18:08:52 2024 +0000
+++ b/test-data/remove_spectra/require_inchi_removed_spectra.msp	Tue Jun 04 07:12:20 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