Mercurial > repos > recetox > matchms_formatter

diff test-data/filtering/require_filter.msp @ 22:f76a397afbe1 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b797ce0fea5cb3d9a0cf0ec31a21f9b73f112b4e
author recetox
date Mon, 15 Jan 2024 12:25:49 +0000
parents ae45992f969e
children
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--- a/test-data/filtering/require_filter.msp	Thu Dec 14 13:42:45 2023 +0000
+++ b/test-data/filtering/require_filter.msp	Mon Jan 15 12:25:49 2024 +0000
@@ -6,7 +6,7 @@
 PARENT_MASS: 347.930801
 PUBCHEMID: 10970124
 NOMINAL_MASS: 348
-SMILES: Cl[Si]1Oc2ccccc2O1.[C-]#[O+].[C-]#[O+].[CH]1C=CC=C1.[Fe]
+SMILES: nan
 NUM PEAKS: 3
 292.0       999.0
 314.0       118.89
@@ -21,7 +21,7 @@
 RETENTION_INDEX: 1588.0
 PUBCHEMID: 130762197
 NOMINAL_MASS: 186
-INCHI: InChI=1S/C13H14O/c1-13(10-14)9-12(13)8-7-11-5-3-2-4-6-11/h2-6,12,14H,9-10H2,1H3/t12-,13-/m0/s1
+INCHI: nan
 NUM PEAKS: 20
 51.0        89.92
 63.0        89.92