Mercurial > repos > computational-metabolomics > sirius_csifingerid

diff test-data/historic.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/historic.tsv	Wed Feb 05 10:41:48 2020 -0500
@@ -0,0 +1,3 @@
+"name"	"source"	"experimentName"	"confidence"	"inchikey2D"	"inchi"	"molecularFormula"	"rank"	"score"	"name"	"smiles"	"xlogp"	"pubchemids"	"links"
+"19"	"2_tmpspec"	""	"0.0"	"RWRDLPDLKQPQOW"	"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2"	"C4H9N"	"1"	"-136.14546214244544"	"19"	"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)"
+"19"	"4_tmpspec"	""	"0.0"	"IAZDPXIOMUYVGZ"	"InChI=1S/C2H6OS/c1-4(2)3/h1-2H3"	"C2H6OS"	"1"	"-86.79174845072117"	"19"	"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)"