Mercurial > repos > recetox > retip_train

view test-data/input.tsv @ 2:6462a0ac9c29 draft

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 9f9b92c89606c662e540573375241a5b99cefe80"
author recetox
date Mon, 05 Oct 2020 13:56:24 +0000
parents baa7c8768036
children
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Name	InChIKey	SMILES
Withanone	FAZIYUIDUNHZRG-UHFFFAOYNA-N	CC(C1CC(C)=C(C)C(=O)O1)C1(O)CCC2C3C4OC4C4(O)CC=CC(=O)C4(C)C3CCC12C
Corosolic acid	HFGSQOYIOKBQOW-UHFFFAOYNA-N	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1C)C(O)=O
Maslinic acid	MDZKJHQSJHYOHJ-UHFFFAOYNA-N	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1)C(O)=O
Soyasapogenol A	CDDWAYFUFNQLRZ-UHFFFAOYNA-N	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O
Ginsenoside Rh3	PHLXREOMFNVWOH-UHFFFAOYNA-N	CC(C)=CCC=C(C)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C