Mercurial > repos > recetox > msmetaenhancer

diff test-data/sample_out.msp @ 2:4ae5b466a805 draft

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
author recetox
date Tue, 15 Feb 2022 12:26:04 +0000
parents 053ce79ed564
children b48c57453a25
line wrap: on
line diff
--- a/test-data/sample_out.msp	Fri Jan 28 16:23:58 2022 +0000
+++ b/test-data/sample_out.msp	Tue Feb 15 12:26:04 2022 +0000
@@ -4,13 +4,15 @@
 CASNO: 1333-74-0
 ID: 1
 COMMENT: NIST MS# 245692, Seq# M1
-INCHIKEY: UFHFLCQGNIYNRP-UHFFFAOYSA-N
+CANONICAL_SMILES: [HH]
 INCHI: InChI=1S/H2/h1H
-IUPAC_NAME: hydrogen monohydride
+INCHIKEY: UFHFLCQGNIYNRP-UHFFFAOYSA-N
+ISOMERIC_SMILES: [HH]
+IUPAC_NAME: molecular hydrogen
 SMILES: [H][H]
 NUM PEAKS: 2
-1.0	20.98
-2.0	999.0
+1.0         20.98
+2.0         999.0
 
 NAME: Deuterium
 FORMULA: D2
@@ -18,12 +20,14 @@
 CASNO: 7782-39-0
 ID: 2
 COMMENT: NIST MS# 61316, Seq# M2
+CANONICAL_SMILES: [HH]
+INCHI: InChI=1S/H2/h1H/i1+1D
 INCHIKEY: UFHFLCQGNIYNRP-VVKOMZTBSA-N
-INCHI: InChI=1S/H2/h1H/i1+1D
+ISOMERIC_SMILES: [2H][2H]
 SMILES: [2H][2H]
 NUM PEAKS: 2
-2.0	14.99
-4.0	999.0
+2.0         14.99
+4.0         999.0
 
 NAME: Methane
 FORMULA: CH4
@@ -31,16 +35,16 @@
 CASNO: 74-82-8
 ID: 3
 COMMENT: Any=100 ; NIST MS# 61313, Seq# M64
+INCHI: InChI=1S/CH4/h1H4
 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N
-INCHI: InChI=1S/CH4/h1H4
 IUPAC_NAME: methane
 NUM PEAKS: 6
-12.0	37.97
-13.0	105.9
-14.0	203.82
-15.0	886.2
-16.0	999.0
-17.0	15.99
+12.0        37.97
+13.0        105.9
+14.0        203.82
+15.0        886.2
+16.0        999.0
+17.0        15.99
 
 NAME: Methane
 FORMULA: CH4
@@ -48,16 +52,16 @@
 CASNO: 74-82-8
 ID: 4
 COMMENT: Any=100 ; NIST MS# 18807, Seq# R26
+INCHI: InChI=1S/CH4/h1H4
 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N
-INCHI: InChI=1S/CH4/h1H4
 IUPAC_NAME: methane
 NUM PEAKS: 6
-12.0	25.98
-13.0	85.92
-14.0	170.85
-15.0	855.23
-16.0	999.0
-17.0	10.99
+12.0        25.98
+13.0        85.92
+14.0        170.85
+15.0        855.23
+16.0        999.0
+17.0        10.99
 
 NAME: Methane
 FORMULA: CH4
@@ -65,16 +69,16 @@
 CASNO: 74-82-8
 ID: 5
 COMMENT: Any=100 ; NIST MS# 18809, Seq# R27
+INCHI: InChI=1S/CH4/h1H4
 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N
-INCHI: InChI=1S/CH4/h1H4
 IUPAC_NAME: methane
 NUM PEAKS: 6
-12.0	7.99
-13.0	28.97
-14.0	74.93
-15.0	753.32
-16.0	999.0
-17.0	11.99
+12.0        7.99
+13.0        28.97
+14.0        74.93
+15.0        753.32
+16.0        999.0
+17.0        11.99
 
 NAME: Methane
 FORMULA: CH4
@@ -82,14 +86,14 @@
 CASNO: 74-82-8
 ID: 6
 COMMENT: Any=100 ; NIST MS# 423924, Seq# R28
+INCHI: InChI=1S/CH4/h1H4
 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N
-INCHI: InChI=1S/CH4/h1H4
 IUPAC_NAME: methane
 NUM PEAKS: 6
-12.0	25.98
-13.0	74.93
-14.0	152.86
-15.0	829.25
-16.0	999.0
-17.0	10.99
+12.0        25.98
+13.0        74.93
+14.0        152.86
+15.0        829.25
+16.0        999.0
+17.0        10.99