Mercurial > repos > computational-metabolomics > sirius_csifingerid

annotate test-data/historic.tsv @ 1:1db83da40c54 draft

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"planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 50404776f09e28a752b4687b1a5b352bec8f0c18"
author computational-metabolomics
date Thu, 19 Mar 2020 07:30:54 -0400
parents 9e6bf7278257
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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9e6bf7278257 "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 1d1b37a070f895c94069819237199c768da27258"
computational-metabolomics
parents:
diff changeset
1 "name" "source" "experimentName" "confidence" "inchikey2D" "inchi" "molecularFormula" "rank" "score" "name" "smiles" "xlogp" "pubchemids" "links"
9e6bf7278257 "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 1d1b37a070f895c94069819237199c768da27258"
computational-metabolomics
parents:
diff changeset
2 "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)"
9e6bf7278257 "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 1d1b37a070f895c94069819237199c768da27258"
computational-metabolomics
parents:
diff changeset
3 "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)"