How to link to ZINC: Difference between revisions
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== By Target Name == | == By Target Name == | ||
[[Category:ZINC]] | |||
[[Category:Tutorials]] |
Revision as of 17:28, 15 February 2014
How to link to ZINC.
This is how to link to ZINC from other websites.
By ZINC ID
For example, to link to 16610261, use the URL
By ChEMBL (or other catalog or vendor) ID
http://zinc.docking.org/results?page.format=zinc&filter.purchasable=purchasable&zinc.id=$ZINC_ID
ZINC_ID can be one or more ZINC ID numbers separated by white-space. e.g.
wget -qO- http://zinc.docking.org/results?page.format=zinc&filter.purchasable=purchasable&zinc.id=53
http://zinc.docking.org/catalogs/chembl12/$CHEMBLID.zinc?filter.purchasability=purchasable
CHEMBLID can be a single chembl code. e.g: To check if the ChEMBL ID "CHEMBL25" (One of two codes for Aspirin) is purchasable you would request the following URL:
http://zinc.docking.org/catalogs/chembl12/CHEMBL25.zinc?filter.purchasability=purchasable
This will return a text file with an integer (53) corresponding to the same ZINC compound. There may be more than one compound if the ChEMBL annotation is shared between multiple ZINC Substances in which case multiple IDs will be returned, each on it's own line.
Dynamic link on the fly - Javascript - how to include in your page
The code for ChEMBL should be:
<script type="text/javascript" src="http://zinc.docking.org/js/embed.js"></script> <script type="text/javascript"> window.zinc.embed( 'zinc-link', // Embed in the item with id "zinc-link" { "filter.purchasability": "purchasable", "catalog.name": "chembl13", "catalog.code": "CHEMBL25" // CHANGE THIS LINE TO APPROPRIATE CHEMBL ID }, true // Hide on no match // Optional 4th argument will override the // default ZINC logo for one of the designer's // choice. ); </script>
By SMILES
- http://zinc.docking.org/results/structure?structure.similarity=1.0&structure.smiles=<URL-encoded-smiles>
For example, to link to benzene, c1ccccc1, use the URL
Some molecules require URL encoding if they use =, (, ) @, [, ], +, #, \, *, ., ,
The translation is as follows: @ = %40, \ = %5c, [ = %5b, ] = %5d, # = %23, ( = %28, ) = %29, * = %2a, + = %2b, , = %2c
These are all standard hexadecimal encoding of characters that have special meaning in a URL and must be encoded to be transmitted to ZINC.
By InChI
We currently do not support InChI, but we are working on it.
By CAS #
- http://zinc.docking.org/cas/<casnumber>
For example, benzene, with CAS number 71-43-2, can be looked up as follows:
To get benzene in SMILES format, use http://zinc.docking.org/cas/71-43-2.smi
By Vendor / Vendor code
By Name
For example, to find Delta-9-THC, use: http://zinc.docking.org/synonym/delta-9-thc
To get this molecule in SDF format, use: http://zinc.docking.org/synonym/delta-9-thc.sdf
By Ring
In progress, coming soon. Format will be
http://zinc.docking.org/find/ring:indole
- in progress *
By Target
http://zinc.docking.org/results/combination?filter.purchasability=purchasable&annotation.name=HCN2_MOUSE
By SwissProt
By UniProt