Mercurial > repos > recetox > retip_apply

annotate test-data/input.tsv @ 3:cb939f736490 draft

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
author recetox
date Fri, 09 Oct 2020 08:54:34 +0000
parents 190407e59fa4
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
1 Name InChIKey SMILES
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
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2 Withanone FAZIYUIDUNHZRG-UHFFFAOYNA-N CC(C1CC(C)=C(C)C(=O)O1)C1(O)CCC2C3C4OC4C4(O)CC=CC(=O)C4(C)C3CCC12C
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
3 Corosolic acid HFGSQOYIOKBQOW-UHFFFAOYNA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1C)C(O)=O
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
4 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
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
5 Soyasapogenol A CDDWAYFUFNQLRZ-UHFFFAOYNA-N CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
6 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