Mercurial > repos > recetox > riassigner

diff test-data/nist_to_ri_2mols_input.csv @ 4:79818ce5a8bf draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
author recetox
date Thu, 22 Feb 2024 10:40:24 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/nist_to_ri_2mols_input.csv	Thu Feb 22 10:40:24 2024 +0000
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+casno,num_peaks,compound_name,retention_index,formula,id,comment,inchi,smiles,nominal_mass,
+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
+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