Mercurial > repos > recetox > riassigner

annotate test-data/nist_to_ri_2mols_input.csv @ 5:4abc4359b978 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 4b8a43b863ff8a0ff1d5a08e516068853adf358d
author recetox
date Tue, 16 Apr 2024 11:30:33 +0000
parents 79818ce5a8bf
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
4
79818ce5a8bf planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff changeset
1 casno,num_peaks,compound_name,retention_index,formula,id,comment,inchi,smiles,nominal_mass,
79818ce5a8bf planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff changeset
2 7732185,5,Water,,H2O,9,"SemiStdNP=317 StdNP=323/4/2 StdPolar=1053/14/2 ; NIST MS# 7, Seq# M67",InChI=1S/H2O/h1H2,O,18
79818ce5a8bf planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff changeset
3 67561,16,Methyl Alcohol,,CH4O,32,"SemiStdNP=354/16/10 StdNP=379/7/34 StdPolar=903/8/35 ; NIST MS# 229809, Seq# M1806","InChI=1S/CH4O/c1-2/h2H,1H3",CO,32