Mercurial > repos > tomnl > mspurity_flagremove

annotate test-data/combineAnnotations_input_sirus_csifingerid.tsv @ 15:b71677d4f958 draft default tip

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc
author tomnl
date Wed, 27 Nov 2019 12:31:10 +0000
parents 2c8b5a640a04
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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12
2c8b5a640a04 planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit bbbcc75d51c020446fd00d76f908a6250266cfea
tomnl
parents: 8
diff changeset
1 grpid adduct inchikey2D InChI molecularFormula Rank Score Name smiles xlogp pubchemids links
2c8b5a640a04 planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit bbbcc75d51c020446fd00d76f908a6250266cfea
tomnl
parents: 8
diff changeset
2 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)
2c8b5a640a04 planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit bbbcc75d51c020446fd00d76f908a6250266cfea
tomnl
parents: 8
diff changeset
3 12 [M+H]+ ONIBWKKTOPOVIA TEST TEST 1 -100 TEST TEST TEST TEST TEST