Mercurial > repos > recetox > retip_train

view test-data/output.tsv @ 6:9012a9dba1db draft

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 683f472a44f296d65cf572a5e720839fc4c0141e-dirty"
author recetox
date Fri, 05 Mar 2021 15:16:44 +0000
parents 6462a0ac9c29
children
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Name	InChIKey	SMILES	RTP
Withanone	FAZIYUIDUNHZRG-UHFFFAOYNA-N	CC(C1CC(C)=C(C)C(=O)O1)C2(O)CCC3C4C5OC5C6(O)CC=CC(=O)C6(C)C4CCC23C	5.95
Corosolic acid	HFGSQOYIOKBQOW-UHFFFAOYNA-N	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1C)C(O)=O	8.48
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	8.26
Soyasapogenol A	CDDWAYFUFNQLRZ-UHFFFAOYNA-N	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O	7.3
Ginsenoside Rh3	PHLXREOMFNVWOH-UHFFFAOYNA-N	CC(C)=CCC=C(C)C1CCC2(C)C1C(O)CC3C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC23C	7.94