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view test-data/nist_to_ri_2mols_output.tsv @ 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
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casno	num_peaks	compound_name	retention_index	formula	id	comment	inchi	smiles	nominal_mass	unnamed: 10
7732185	5	Water	317.0	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	354.0	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