Mercurial > repos > recetox > msmetaenhancer

diff test-data/msme_sample_out.tabular @ 15:560053b805d2 draft default tip

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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
children
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--- a/test-data/msme_sample_out.tabular	Thu May 29 11:21:26 2025 +0000
+++ b/test-data/msme_sample_out.tabular	Thu Aug 14 12:44:57 2025 +0000
@@ -1,7 +1,7 @@
-comment	name	id	num_peaks	casno	formula	mw
-NIST MS# 245692, Seq# M1	Hydrogen	1	2	1333-74-0	H2	2
-NIST MS# 61316, Seq# M2	Deuterium	2	2	7782-39-0	D2	4
-Any=100 ; NIST MS# 61313, Seq# M64	Methane	3	6	74-82-8	CH4	16
-Any=100 ; NIST MS# 18807, Seq# R26	Methane	4	6	74-82-8	CH4	16
-Any=100 ; NIST MS# 18809, Seq# R27	Methane	5	6	74-82-8	CH4	16
-Any=100 ; NIST MS# 423924, Seq# R28	Methane	6	6	74-82-8	CH4	16
+comment	compound_name	id	num_peaks	casno	formula	mw	inchi
+NIST MS# 245692, Seq# M1	Hydrogen	1	2	1333-74-0	H2	2	InChI=1S/H2/h1H
+NIST MS# 61316, Seq# M2	Deuterium	2	2	7782-39-0	D2	4	InChI=1S/H2/h1H/i1+1D
+Any=100 ; NIST MS# 61313, Seq# M64	Methane	3	6	74-82-8	CH4	16	InChI=1S/CH4/h1H4
+Any=100 ; NIST MS# 18807, Seq# R26	Methane	4	6	74-82-8	CH4	16	InChI=1S/CH4/h1H4
+Any=100 ; NIST MS# 18809, Seq# R27	Methane	5	6	74-82-8	CH4	16	InChI=1S/CH4/h1H4
+Any=100 ; NIST MS# 423924, Seq# R28	Methane	6	6	74-82-8	CH4	16	InChI=1S/CH4/h1H4