CDS email message - CDS/28/01/2011/a

Sent 28 Jan 2011

More details about CrystalWeb and the Cambridge Release


More details relating to CrystalWeb and the Cambridge Release (v5.32)

CrystalWeb

The new Cambridge Release is now available within CrystalWeb.

CrystalWeb V21.0 has new CSD 2011 data. This brings the total number
of entries from all databases to 884,489.

There is also a new InChIsearch form which allows searching of all or
part of an InChIKey. This attempts to match all entries held in
CrystalWeb collection that have structural coordinates 
i.e. CSD, ICSD and CrystMet.

Please try this out and get back to cdsbb@stfc.ac.uk with any
suggestions and comments.

For fuller details follow the link:

http://cds.dl.ac.uk/cgi-bin/news/disp?crystalweb


Mercury

Version 2.4 of the Mercury package is now the default. There are a
number of new features. These include:

    Calculation of inter-molecular Gavezzotti potentials
    Gasteiger charge calculations
    New method for calculating voids
    Generation of all molecules within a defined shell
    Filling BFDH morphology shapes with molecules
    Structure Navitator now displays non-coordinate entries in grey
    The .mryx format now replaces .mry
    
For fuller details follow the link:

http://cds.dl.ac.uk/cgi-bin/news/disp?mercury


IsoStar

Please note there has been a problem with the hyperlink facility for
the IsoStar client when we initially made the new CSD Release available.

Some users may have experienced problems using the hyperlink option
when using the IsoStar web client. These problems were restricted to
entries which were new with latest knowledge base update. For CSD
scatterplots some were simply not available for display. For PDB
scatterplots various entries also crashed the client.

We hope to get a new version of the client, which we will make
available for download. In the meantime we have implemented changes
which we believe fix these issues. However, please get back to us if
you experience continuing problems.

For fuller details follow the link:

http://cds.dl.ac.uk/cgi-bin/news/disp?isostar

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