Mercurial > repos > computational-metabolomics > sirius_csifingerid

diff test-data/ML006801.tsv @ 0:9e6bf7278257 draft

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"planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 1d1b37a070f895c94069819237199c768da27258"
author computational-metabolomics
date Wed, 05 Feb 2020 10:41:48 -0500
parents
children 856b3761277d
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ML006801.tsv	Wed Feb 05 10:41:48 2020 -0500
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+name	inchikey2D	inchi	molecularFormula	rank	score	name	smiles	xlogp	pubchemids	links
+L-thialysine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+	GHSJKUNUIHUPDF	InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)	C5H12N2O2S	1	-7.08314	L-thialysine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+	C(CSCC(C(=O)O)N)N		20049;99558;6995002;12898158;25246097;54754416;57517225	HMDB:(33518);Natural Products:(UNPD166389);CHEBI:(497734);Plantcyc:(S-2-AMINOETHYL-L-CYSTEINE);Biocyc:(S-2-AMINOETHYL-L-CYSTEINE THIALYSINE)