IsoStar Link in Mercury - Only available to CSD Subscribers
In a registered version of Mercury you can access the knowledgebase IsoStar. IsoStar is a library of intermolecular interactions derived from the Cambridge Structural Database
(CSD) and provides information on the frequency with which a non-bonded interaction occurs and the preferred orientation of the contact.
In Mercury 2.2, IsoStar can be accessed by right clicking directly on an
atom
in the workspace and choose 'IsoStar Intermolecular Contact Database...' or choose the same item under the Calculate menu.
IsoStar is part of the CSD system and access to Mercury CSD also ensures access to IsoStar.
For more information about IsoStar, please visit the IsoStar webpage: Isostar
How to set up IsoStar in Mercury
The location of the IsoStar webpage must be specified so that the scatterplots can be successfully retrieved.
This can be either the CCDC-hosted service (http://isostar.ccdc.cam.ac.uk),
or your own IsoStar server.
Go to the main menu option Calculate, then select
IsoStar setup and insert the location of the IsoStar webpage in
the resultant IsoStar Settings dialogue, e.g.
http://isostar.ccdc.cam.ac.uk.
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