Zinc exact lookup by http: Difference between revisions

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(Created page with "New ZINC lookup features wget -q --post-file smiles-to-lookup.smi "http://zinc.uoft.bkslab.org:8080/inchi -O- ZINC01586379 ZINC00000053 ZINC15202372 wget -q --post-file...")
 
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[[Category:ZINC]]
[[Category:ZINC]]
[[Category:NEED ATTENTION]]

Revision as of 01:07, 5 January 2019

New ZINC lookup features 

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

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

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: 

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
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