Mercurial > repos > computational-metabolomics > mspurity_createmsp

diff test-data/combineAnnotations_input_sirus_csifingerid.tsv @ 0:35898942bfbb draft

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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
author computational-metabolomics
date Wed, 27 Nov 2019 14:20:07 -0500
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/combineAnnotations_input_sirus_csifingerid.tsv	Wed Nov 27 14:20:07 2019 -0500
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+grpid	adduct	inchikey2D	InChI	molecularFormula	Rank	Score	Name	smiles	xlogp	pubchemids	links
+12	[M+H]+	RWRDLPDLKQPQOW	InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2	C4H9N	1	-136.145462142446	Azolidine	C1CCNC1		31268;3613359;11062297;12196044;12196046;12196049;12196050;18440991;20463768;53660610;57608708;57608709;57608710;57750053;60135501;90927493;91312985	HMDB:(31641);Natural Products:(UNPD154562);CHEBI:(33135 52145);HSDB:(123-75-1);Plantcyc:(PYRROLIDINE);Biocyc:(PYRROLIDINE)
+12	[M+H]+	ONIBWKKTOPOVIA	TEST	TEST	1	-100	TEST	TEST	TEST	TEST	TEST