Mercurial > repos > recetox > msmetaenhancer

diff test-data/sample_out.msp @ 5:893f79026cd8 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 0ed8abfaebf6e5d66771fa0b82b14119e1798817
author recetox
date Mon, 12 Sep 2022 08:13:58 +0000
parents ce612a11b455
children 2ada1099f42e
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line diff
--- a/test-data/sample_out.msp	Wed May 25 13:22:06 2022 +0000
+++ b/test-data/sample_out.msp	Mon Sep 12 08:13:58 2022 +0000
@@ -29,6 +29,7 @@
 COMMENT: Any=100 ; NIST MS# 61313, Seq# M64
 COMPOUND_NAME: Methane
 INCHI: InChI=1S/CH4/h1H4
+CANONICAL_SMILES: C
 NUM PEAKS: 6
 12.0        37.97
 13.0        105.9
@@ -44,6 +45,7 @@
 COMMENT: Any=100 ; NIST MS# 18807, Seq# R26
 COMPOUND_NAME: Methane
 INCHI: InChI=1S/CH4/h1H4
+CANONICAL_SMILES: C
 NUM PEAKS: 6
 12.0        25.98
 13.0        85.92
@@ -59,6 +61,7 @@
 COMMENT: Any=100 ; NIST MS# 18809, Seq# R27
 COMPOUND_NAME: Methane
 INCHI: InChI=1S/CH4/h1H4
+CANONICAL_SMILES: C
 NUM PEAKS: 6
 12.0        7.99
 13.0        28.97
@@ -74,6 +77,7 @@
 COMMENT: Any=100 ; NIST MS# 423924, Seq# R28
 COMPOUND_NAME: Methane
 INCHI: InChI=1S/CH4/h1H4
+CANONICAL_SMILES: C
 NUM PEAKS: 6
 12.0        25.98
 13.0        74.93