ZINC:Command language: Difference between revisions

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You can control ZINC-12 remotely by hand writing URLs.  This document is a guide to how to use them.
You can control ZINC-12 remotely by hand writing URLs.  This document is a guide to how to use them.
= Quick Search Bar =
We interpret the text in the quick search bar in the following order.  Wildcards are supported
1) If it is a number, interpret as a ZINC ID. To force this behavior, prefix with zinc:
e.g. zinc:32768 and 32768 and 32768+55535+7  and  3933993*  ; are all supported
2) If it is of the form number-number-number, interpret as a CAS number. For force this behavior, prefix with cas:
e.g. cas:5-6-10 and 6-54-2  and 3-5-6+3-4-2    ; are all supported
3) If it is a valid SMILES, interpret as "90% similar to".  To force this behavior, prefix with smiles:
3a) Optionally after SMILES (SMARTS) add identical, exact, substructure, 80% or 0.8 (or any value) for corresponding searches.
e.g. smiles:O=C1CCN1 substructure    and    smiles:O=C1CCN1 77%    and  C1CCNCC1 exact    ; are all supported
4) Attempt to interpret as name of molecule.  To force this behavior, prefix with name: or drug:
e.g.  drug:cetirizine    and    drug:*pram  and    ibuprofen    ; are all supported
5) Attempt to interpret as target name. Uniprot and SwissProt codes as well as target names are supported.  To force this behavior, prefix with target:
e.g. target:5ht1a*      and      hdac*        and  DRD2_HUMAN    and Q2LFS1    ; are all supported
6) Attempt to interpret as catalog name.  To force this behavior, prefix with catalog:
e.g. ChemBridge    and catalog:Enamine  ;  are all supported
6a) Attempt to interpret as vendor code, optionally prefixed with vendor name. Thus
e.g. ChemBridge T12345    and Enamine 194394*    and    vendor 12345 ; are all supported. In the last case, any compound called 12345 by any vendor.




Revision as of 00:10, 23 February 2012

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


Structure

structure[similarity]=n where 0<=n<=1
structure[smiles]=smiles
structure[smiles]=name

Example: 

http://zinc12.docking.org/search/results.php?structure[smiles]=cetirizine&structure[similarity]=1.0

Vendor

catalog[purchasability][]=n where 0=not for sale, 1=0-2 week delivery, 2=6-10 week delivery, 4=expensive

ZINC ID

Annotation

annotation[swiss_prot]=Q9R297
annotation[uniprot]=HRH1_HUMAN

Prediction

prediction[swiss_prot]=Q9R297
prediction[uniprot]=HRH1_HUMAN

Reports, Formats, Filters

page[format]=X where X = sdf, mol2, smi, Flexibase
page[filter]=X where X= usual, single, metal, all, ref, mid, hi, lo
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