Mercurial > repos > tomnl > mspurity_flagremove

annotate test-data/combineAnnotations_input_sirus_csifingerid.tsv @ 8:5b92a4685c78 draft

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit a1a069e7537aa4594974c74a08fb6e81e527203d
author tomnl
date Wed, 19 Jun 2019 09:19:20 -0400
parents ca0ac330f1a4
children 2c8b5a640a04
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5b92a4685c78 planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit a1a069e7537aa4594974c74a08fb6e81e527203d
tomnl
parents: 0
diff changeset
1 UID grpid inchikey2D InChI molecularFormula Rank Score Name smiles xlogp pubchemids links
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ca0ac330f1a4 planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2948ce35fa7fffe5a64711cb30be971031e79019-dirty
tomnl
parents:
diff changeset
2 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)
ca0ac330f1a4 planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2948ce35fa7fffe5a64711cb30be971031e79019-dirty
tomnl
parents:
diff changeset
3 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)