Revision as of 13:47, 1 May 2014

You can control ZINC-12 remotely by hand writing URLs. This document is a guide to how to use them. A subset of these qualify as RESTful.

URLs are generally of the form: http://zinc.docking.org/results?category.field=argument&category2.field2=argument2

Multiple queries and format instructions may be supplied in a single transaction.

Quick Search Bar

You can access all the functionality of the Quick Search Bar (QSB) using the /find/ command to form a valid RESTful query.

e.g.  http://zinc.docking.org/find/12346+3432+3343    ; search for 3 ZINC IDs
e.g.  http://zinc.docking.org/find/drug:ibuprofen            ; interpreted as in the interactive Quick Search Bar

The commands supported in the QSB (before the :, no spaces) in the quick search bar are zinc, cas, smiles, drug, target, catalog and vendor. See the QSB article for examples.

Structure

The SMILES and SMARTS must be URL encoded.

structure.similarity=n where 0<=n<=1
structure.smiles=<SMILES>
structure.substructure=<SMARTS>

e.g. http://zinc.docking.org/results.?structure.smiles=C1CCCCC1&structure.similarity=1.0   ; search for exactly cyclohexane

Catalog

catalog.purchasability={not-for-sale, in-stock, on-demand, boutique, agent, collabocules>
catalog.name=<name>

e.g. http://zinc.docking.org/results?catalog.purchasablity=in-stock
e.g. http://zinc.docking.org/results?catalog.name=:ChemBridge,Molport

ZINC ID

zinc.id =

e.g.http://zinc.docking.org/results?zinc.id=29323

Annotation

annotation.swiss_prot=Q9R297
annotation.uniprot=HRH1_HUMAN
annotation.term=:Q9R297,HRH1_HUMAN

e.g.http://zinc.docking.org/results?annotation.uniprot=HRH1_HUMAN

Prediction

prediction.swiss_prot=Q9R297
prediction.uniprot=HRH1_HUMAN

 e.g.http://zinc.docking.org/results?prediction.swissprot=Q112345

Clustered Targets

target.code=drd2-1-e

e.g.http://zinc.docking.org/results?target.code=drd2-1-e

Reports, Formats, Filters

page.format=X where X = sdf, mol2, smi, Flexibase
filter.representation=X where X= usual, single, metal, all, ref, mid, hi, lo
filter.purchasability=X where X= in-stock, on-demand, purchasable, not-for-sale, all, ...

e.g. http://zinc.docking.org/results?annotation.name=DRD2_HUMAN&filter.purchasability=purchasable

@@ Line 7: / Line 7: @@
 {{TOCright}}
 = Quick Search Bar =
-You can access all the functionality of the [[Quick Search Bar]] using the /find/ command.
+You can access all the functionality of the [[Quick Search Bar]] (QSB) using the /find/ command to form a valid RESTful query.
   e.g.  http://zinc.docking.org/find/12346+3432+3343    ; search for 3 ZINC IDs
   e.g.  http://zinc.docking.org/find/drug:ibuprofen            ; interpreted as in the interactive Quick Search Bar
+The commands supported in the QSB  (before the :, no spaces)  in the quick search bar are  zinc, cas, smiles, drug, target, catalog and vendor. See the [[QSB]] article for examples.
 = Structure =

ZINC:Command language: Difference between revisions