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diff test-data/db.tsv @ 0:41c4de0ed4ec draft default tip

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planemo upload for repository https://github.com/computational-metabolomics/cfm-galaxy/tree/master/tools/cfm commit f0157bb3b01871411f27c1d5bd4ccee2039335d0
author computational-metabolomics
date Wed, 15 Nov 2023 16:28:04 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/db.tsv	Wed Nov 15 16:28:04 2023 +0000
@@ -0,0 +1,7 @@
+Identifier	MonoisotopicMass	MolecularFormula	SMILES	InChI	InChIKey1	InChIKey2	InChIKey3	Name	InChIKey
+HMDB0000123	75.03202841	C2H5NO2	NCC(O)=O	InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)	DHMQDGOQFOQNFH	UHFFFAOYSA	N	Glycine	DHMQDGOQFOQNFH-UHFFFAOYSA-N
+HMDB0002151	78.0139355	C2H6OS	CS(C)=O	InChI=1S/C2H6OS/c1-4(2)3/h1-2H3	IAZDPXIOMUYVGZ	UHFFFAOYSA	N	Dimethyl sulfoxide	IAZDPXIOMUYVGZ-UHFFFAOYSA-N
+HMDB0031239	75.03202841	C2H5NO2	CCON=O	InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3	QQZWEECEMNQSTG	UHFFFAOYSA	N	Ethyl nitrite	QQZWEECEMNQSTG-UHFFFAOYSA-N
+HMDB0014691	75.03202841	C2H5NO2	CC(=O)NO	InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)	RRUDCFGSUDOHDG	UHFFFAOYSA	N	Acetohydroxamic Acid	RRUDCFGSUDOHDG-UHFFFAOYSA-N
+HMDB0002039	85.05276385	C4H7NO	O=C1CCCN1	InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)	HNJBEVLQSNELDL	UHFFFAOYSA	N	2-Pyrrolidinone	HNJBEVLQSNELDL-UHFFFAOYSA-N
+HMDB0060427	85.05276385	C4H7NO	CC(C)(O)C#N	InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3	MWFMGBPGAXYFAR	UHFFFAOYSA	N	Acetone cyanohydrin	MWFMGBPGAXYFAR-UHFFFAOYSA-N