Mercurial > repos > recetox > msmetaenhancer

diff test-data/sample_out.msp @ 3:b48c57453a25 draft

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
author recetox
date Tue, 22 Mar 2022 15:33:04 +0000
parents 4ae5b466a805
children f5e06c9a6468
line wrap: on
line diff
--- a/test-data/sample_out.msp	Tue Feb 15 12:26:04 2022 +0000
+++ b/test-data/sample_out.msp	Tue Mar 22 15:33:04 2022 +0000
@@ -1,43 +1,34 @@
-NAME: Hydrogen
 FORMULA: H2
 MW: 2
 CASNO: 1333-74-0
 ID: 1
 COMMENT: NIST MS# 245692, Seq# M1
-CANONICAL_SMILES: [HH]
+COMPOUND_NAME: Hydrogen
 INCHI: InChI=1S/H2/h1H
-INCHIKEY: UFHFLCQGNIYNRP-UHFFFAOYSA-N
-ISOMERIC_SMILES: [HH]
-IUPAC_NAME: molecular hydrogen
-SMILES: [H][H]
+CANONICAL_SMILES: [HH]
 NUM PEAKS: 2
 1.0         20.98
 2.0         999.0
 
-NAME: Deuterium
 FORMULA: D2
 MW: 4
 CASNO: 7782-39-0
 ID: 2
 COMMENT: NIST MS# 61316, Seq# M2
-CANONICAL_SMILES: [HH]
+COMPOUND_NAME: Deuterium
 INCHI: InChI=1S/H2/h1H/i1+1D
-INCHIKEY: UFHFLCQGNIYNRP-VVKOMZTBSA-N
-ISOMERIC_SMILES: [2H][2H]
-SMILES: [2H][2H]
+CANONICAL_SMILES: [HH]
 NUM PEAKS: 2
 2.0         14.99
 4.0         999.0
 
-NAME: Methane
 FORMULA: CH4
 MW: 16
 CASNO: 74-82-8
 ID: 3
 COMMENT: Any=100 ; NIST MS# 61313, Seq# M64
+COMPOUND_NAME: Methane
 INCHI: InChI=1S/CH4/h1H4
-INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N
-IUPAC_NAME: methane
 NUM PEAKS: 6
 12.0        37.97
 13.0        105.9
@@ -46,15 +37,13 @@
 16.0        999.0
 17.0        15.99
 
-NAME: Methane
 FORMULA: CH4
 MW: 16
 CASNO: 74-82-8
 ID: 4
 COMMENT: Any=100 ; NIST MS# 18807, Seq# R26
+COMPOUND_NAME: Methane
 INCHI: InChI=1S/CH4/h1H4
-INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N
-IUPAC_NAME: methane
 NUM PEAKS: 6
 12.0        25.98
 13.0        85.92
@@ -63,15 +52,13 @@
 16.0        999.0
 17.0        10.99
 
-NAME: Methane
 FORMULA: CH4
 MW: 16
 CASNO: 74-82-8
 ID: 5
 COMMENT: Any=100 ; NIST MS# 18809, Seq# R27
+COMPOUND_NAME: Methane
 INCHI: InChI=1S/CH4/h1H4
-INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N
-IUPAC_NAME: methane
 NUM PEAKS: 6
 12.0        7.99
 13.0        28.97
@@ -80,15 +67,13 @@
 16.0        999.0
 17.0        11.99
 
-NAME: Methane
 FORMULA: CH4
 MW: 16
 CASNO: 74-82-8
 ID: 6
 COMMENT: Any=100 ; NIST MS# 423924, Seq# R28
+COMPOUND_NAME: Methane
 INCHI: InChI=1S/CH4/h1H4
-INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N
-IUPAC_NAME: methane
 NUM PEAKS: 6
 12.0        25.98
 13.0        74.93