Mercurial > repos > recetox > matchms_networking

diff test-data/metadata_merge/output.msp @ 25:131baa30af82 draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
author recetox
date Mon, 30 Jun 2025 13:01:47 +0000
parents 7c9599ecc2d3
children
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--- a/test-data/metadata_merge/output.msp	Thu Nov 14 15:14:06 2024 +0000
+++ b/test-data/metadata_merge/output.msp	Mon Jun 30 13:01:47 2025 +0000
@@ -8,8 +8,8 @@
 INCHIKEY: XTWYTFMLZFPYCI-UHFFFAOYSA-N
 SMILES: C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
 NUM PEAKS: 2
-135.0       83.0
-136.0       999.0
+135.0	83.0
+136.0	999.0
 
 INCHIKEY: BEJNERDRQOWKJM-UHFFFAOYSA-N
 INCHI: InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
@@ -22,7 +22,7 @@
 IONMODE: negative
 SMILES: C1=C(OC=C(C1=O)O)CO
 NUM PEAKS: 1
-141.0194    999.0
+141.0194	999.0
 
 INCHI: InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
 INSTRUMENTTYPE: LC-ESI-ITFT
@@ -35,7 +35,7 @@
 INCHIKEY: nan
 SMILES: CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3
 NUM PEAKS: 3
-99.0917     6.0
-165.0698    2.0
-167.0856    999.0
+99.0917	6.0
+165.0698	2.0
+167.0856	999.0