Retrieve Single Molecule from ZINC - structure and figure

Created: 2008-08-24 22:52:25      Last updated: 2008-08-25 21:57:16

The ZINC database (http;//zinc.docking.org) is a collection of substances with known structures and some chemical characterisation that are commercially available. It is freely available and a much respected resource for computational screening for functional compounds.

With the ZINC ID at hand, the ZINC web site is contacted and from there the URL parsed the refence to the real data. This workflow does not scale for regular docking applications. One would retrieve a collection of data instead. However, this workflow might find its audience for some experimental workflows towards docking experiments and their interpretation.

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  • Monday 15 September 2008 10:28:44 (UTC)

    Hi! Could you unshare this item from the t2 beta tester group and only share it through the "Don't run properly" pack..? We'll look at your workflow shortly.




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