Get ZINC under program control: Difference between revisions
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How to get ZINC molecules under program control. | |||
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[[ZINC api]] | |||
[[Category:API]] | |||
[[Category:Obsolete]] | |||
Latest revision as of 17:59, 2 May 2024
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