Revision as of 20:33, 8 October 2012

You can control ZINC-12 remotely by hand writing URLs. This document is a guide to how to use them.

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 using the /find/ command.

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

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 17: / Line 17: @@
   structure.similarity=n where 0<=n<=1
-  structure.smiles.=<SMILES>
+  structure.smiles=<SMILES>
   structure.substructure=<SMARTS>
@@ Line 27: / Line 27: @@
   e.g. http://zinc.docking.org/results?catalog.purchasablity=in-stock
-  e.g. http://zinc.docking.org/results?catalog.name=ChemBridge
+  e.g. http://zinc.docking.org/results?catalog.name=:ChemBridge,Molport
- e.g. catalog class
-        cat_id:= xx,x,x,x,x
 = ZINC ID =
@@ Line 39: / Line 36: @@
 = Annotation =
-  annotation[swiss_prot]=Q9R297
+  annotation.swiss_prot=Q9R297
-  annotation[uniprot]=HRH1_HUMAN
+  annotation.uniprot=HRH1_HUMAN
+ annotation.term=:Q9R297,HRH1_HUMAN
-  e.g.http://zinc.docking.org/results?zinc.id=29323
+  e.g.http://zinc.docking.org/results?annotation.uniprot=HRH1_HUMAN
 = Prediction =
-  prediction[swiss_prot]=Q9R297
+  prediction.swiss_prot=Q9R297
-  prediction[uniprot]=HRH1_HUMAN
+  prediction.uniprot=HRH1_HUMAN
    e.g.http://zinc.docking.org/results?prediction.swissprot=Q112345
-= Blaster =
+= Clustered Targets =
-  blaster.prediction =
+  target.code=drd2-1-e
-  e.g.http://zinc.docking.org/results?blaster.prediction=123423
+  e.g.http://zinc.docking.org/results?target.code=drd2-1-e
 = Reports, Formats, Filters =
-  page[format]=X where X = sdf, mol2, smi, Flexibase
+  page.format=X where X = sdf, mol2, smi, Flexibase
-  page[filter]=X where X= usual, single, metal, all, ref, mid, hi, lo
+  filter.representation=X where X= usual, single, metal, all, ref, mid, hi, lo
-  purchasability
+  filter.purchasability=X where X= in-stock, on-demand, purchasable, not-for-sale, all, ...
-  e.g. http://zinc.docking.org/results?zinc.id=29323
+  e.g. http://zinc.docking.org/results?annotation.name=DRD2_HUMAN&filter.purchasability=purchasable
 [[Category:ZINC]]

ZINC:Command language: Difference between revisions