Mercurial > repos > recetox > retip_train

diff test-data/output.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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--- a/test-data/output.tsv	Fri Oct 02 18:08:53 2020 +0000
+++ b/test-data/output.tsv	Mon Oct 05 13:56:24 2020 +0000
@@ -1,6 +1,6 @@
 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	5.61
-Corosolic acid	HFGSQOYIOKBQOW-UHFFFAOYNA-N	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1C)C(O)=O	8.24
-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	8.31
-Soyasapogenol A	CDDWAYFUFNQLRZ-UHFFFAOYNA-N	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O	7.23
-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	7.57
+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