# HG changeset patch
# User recetox
# Date 1701422601 0
# Node ID ae66b58846cdee38abe31a43a67974eef3cd4662
# Parent d1f44632f206479edcb191c97ceeab48653445b5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit ad60bf881a8fd00546909c76d65ea3c6b65a4fe9
diff -r d1f44632f206 -r ae66b58846cd macros.xml
--- a/macros.xml Sat Oct 21 12:31:00 2023 +0000
+++ b/macros.xml Fri Dec 01 09:23:21 2023 +0000
@@ -2,7 +2,7 @@
v3.5.2
- recetox/recetox-msfinder:v3.5.2-rcx0
+ recetox/recetox-msfinder:v3.5.2-rcx1
@@ -54,7 +54,10 @@
-->
-
+
+
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+
+
Annotation of fragment peaks in mass spectral libraries.
macros.xml
@@ -9,8 +9,11 @@
@@ -52,9 +55,16 @@
-
+
+
+
-
+
+
+
+
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+
diff -r d1f44632f206 -r ae66b58846cd test-data/log_smiles.smi
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/log_smiles.smi Fri Dec 01 09:23:21 2023 +0000
@@ -0,0 +1,1 @@
+Cl[Si]1Oc2ccccc2O1.[C-]#[O+].[C-]#[O+].[CH]1C=CC=C1.[Fe]
diff -r d1f44632f206 -r ae66b58846cd test-data/test_log.msp
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/test_log.msp Fri Dec 01 09:23:21 2023 +0000
@@ -0,0 +1,37 @@
+FORMULA: C13H9ClFeO4Si
+COMMENT: SpectrumID: 1519953; Source: C4-1998-38-3; Class: Benzenoids; CASRN not real!
+NAME: ((.eta.5-Cyclopentadienylironbiscarbonyl)(1,2-phenylenedioxysilyl)chloride complex
+INCHI: InChI=1S/C6H4ClO2Si.C5H5.2CO.Fe/c7-10-8-5-3-1-2-4-6(5)9-10;1-2-4-5-3-1;2*1-2;/h1-4H;1-5H;;;
+SMILES: Cl[Si]1Oc2ccccc2O1.[C-]#[O+].[C-]#[O+].[CH]1C=CC=C1.[Fe]
+NUM PEAKS: 3
+292.0 999.0
+314.0 118.89
+348.0 734.24
+
+FORMULA: C13H14O
+COMMENT: SpectrumID: 1752764; Source: A1-13-956/SMS7-13; DOI: 10.1021/ol1029996; QI: 383; Class: Benzene and substituted derivatives; CASRN not real! |RI:1588|
+NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol
+RETENTIONINDEX: 1588.0
+INCHI: InChI=1S/C13H14O/c1-13(10-14)9-12(13)8-7-11-5-3-2-4-6-11/h2-6,12,14H,9-10H2,1H3/t12-,13-/m0/s1
+SMILES: C[C@@]1(CO)C[C@@H]1C#Cc1ccccc1
+NUM PEAKS: 20
+51.0 89.92
+63.0 89.92
+77.0 179.84
+88.0 39.96
+89.0 59.95
+91.0 49.95
+102.0 149.86
+113.0 49.95
+115.0 229.79
+127.0 139.87
+128.0 999.0
+129.0 199.82
+144.0 99.91
+155.0 119.89
+156.0 14.89
+157.0 1.1
+158.0 0.1
+186.0 39.96
+187.0 5.89
+188.0 0.5
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