Mercurial > repos > computational-metabolomics > sirius_csifingerid

diff test-data/sirus_csifingerid_test1.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
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/sirus_csifingerid_test1.tsv	Wed Feb 05 10:41:48 2020 -0500
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+UID	InChIkey2D	InChI	molecularFormula	Rank	Score	Name	smiles	xlogp	pubchemids	links
+2	RWRDLPDLKQPQOW	InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2	C4H9N	1	-136.14546214244544	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)
+UID	InChIkey2D	InChI	molecularFormula	Rank	Score	Name	smiles	xlogp	pubchemids	links
+9	IAZDPXIOMUYVGZ	InChI=1S/C2H6OS/c1-4(2)3/h1-2H3	C2H6OS	1	-86.79174845072117	Demasorb	CS(=O)C		679;75151;10103116;12206145;12264368;18594457;20151975;21022526;22345572;57247813;71309204;76973052;90811807;90817578	HMDB:(2151);Natural Products:(UNPD148866);CHEBI:(28262);Maconda:(CON00016);HSDB:(67-68-5);KEGG:(C11143);Plantcyc:(DMSO);Biocyc:(DOH-ISO-VAL DMSO)