Get ZINC under program control: Difference between revisions

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[[Category:ZINC api]]
[[ZINC api]]
[[Category:API]]
[[Category:API]]

Latest revision as of 06:14, 13 March 2014

How to get ZINC molecules under program control.

teague:~$ wget -q --post-file smiles-to-lookup.smi "http://zinc.uoft.bkslab.org:8080/inchi -O-
ZINC01586379
ZINC00000053
ZINC15202372

teague:~$ wget -q --post-file smiles-to-lookup.smi "http://zinc.uoft.bkslab.org:8080/inchikey -O-
ZINC01586379
ZINC00000053
ZINC15202372

teague:~$ curl -d 'Cc1ccc(cc1C)c2nnc(o2)NC(=O)c3cccc(c3)[N+](=O)[O-]' 'http://zinc.uoft.bkslab.org:8080/inchi'
ZINC05371990

To use the "old" (official) method would look something like this: (pushing a few improvements now)

teague:~$curl http://zinc.docking.org/results/structure \
> -F structure.similarity=identity \
> -F structure.upload=@test.smi \
> -F page.format=smiles
COCc1ccccc1	ZINC01586379
CC(=O)Oc1ccccc1C(=O)[O-]	ZINC00000053
CC(=O)NCCC[C@@]1(C(=O)NC(=O)N1)Cc2ccccc2	ZINC15202372
CC(=O)NCCC[C@]1(C(=O)NC(=O)N1)Cc2ccccc2	ZINC15202375


ZINC api