Mercurial > repos > recetox > msmetaenhancer

diff test-data/sample_out.msp @ 15:560053b805d2 draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit a57d984a9850c1faa44b6948981eb1303881ba9c
author: recetox
date: Thu, 14 Aug 2025 12:44:57 +0000
parents: 646ef66527da
--- a/test-data/sample_out.msp	Thu May 29 11:21:26 2025 +0000
+++ b/test-data/sample_out.msp	Thu Aug 14 12:44:57 2025 +0000
@@ -5,7 +5,6 @@
 COMMENT: NIST MS# 245692, Seq# M1
 NOMINAL_MASS: 2
 INCHI: InChI=1S/H2/h1H
-CANONICAL_SMILES: [HH]
 NUM PEAKS: 2
 1.0	20.98
 2.0	999.0
@@ -17,7 +16,6 @@
 COMMENT: NIST MS# 61316, Seq# M2
 NOMINAL_MASS: 4
 INCHI: InChI=1S/H2/h1H/i1+1D
-CANONICAL_SMILES: [HH]
 NUM PEAKS: 2
 2.0	14.99
 4.0	999.0
@@ -29,7 +27,6 @@
 COMMENT: Any=100 ; NIST MS# 61313, Seq# M64
 NOMINAL_MASS: 16
 INCHI: InChI=1S/CH4/h1H4
-CANONICAL_SMILES: C
 NUM PEAKS: 6
 12.0	37.97
 13.0	105.9
@@ -45,7 +42,6 @@
 COMMENT: Any=100 ; NIST MS# 18807, Seq# R26
 NOMINAL_MASS: 16
 INCHI: InChI=1S/CH4/h1H4
-CANONICAL_SMILES: C
 NUM PEAKS: 6
 12.0	25.98
 13.0	85.92
@@ -61,7 +57,6 @@
 COMMENT: Any=100 ; NIST MS# 18809, Seq# R27
 NOMINAL_MASS: 16
 INCHI: InChI=1S/CH4/h1H4
-CANONICAL_SMILES: C
 NUM PEAKS: 6
 12.0	7.99
 13.0	28.97
@@ -77,7 +72,6 @@
 COMMENT: Any=100 ; NIST MS# 423924, Seq# R28
 NOMINAL_MASS: 16
 INCHI: InChI=1S/CH4/h1H4
-CANONICAL_SMILES: C
 NUM PEAKS: 6
 12.0	25.98
 13.0	74.93