Mercurial > repos > tomnl > mspurity_flagremove
diff test-data/combineAnnotations_input_sirus_csifingerid.tsv @ 12:2c8b5a640a04 draft
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit bbbcc75d51c020446fd00d76f908a6250266cfea
| author | tomnl |
|---|---|
| date | Fri, 13 Sep 2019 11:49:43 -0400 |
| parents | 5b92a4685c78 |
| children |
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--- a/test-data/combineAnnotations_input_sirus_csifingerid.tsv Thu Jun 27 12:28:15 2019 -0400 +++ b/test-data/combineAnnotations_input_sirus_csifingerid.tsv Fri Sep 13 11:49:43 2019 -0400 @@ -1,3 +1,3 @@ -UID grpid inchikey2D InChI molecularFormula Rank Score Name smiles xlogp pubchemids links -2 1 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) -9 2 IAZDPXIOMUYVGZ InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 C2H6OS 1 -86.7917484507212 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) +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