CDS email message - CDS/03/10/13/a

Sent 03 Oct 2013

Improvements and other CrystalWorks news

Changes to various CrystalWorks pages

Changes have been made to various pages within Crystalworks. In
particular there are now improvements to the initial main menu start
up procedure and to the "Links & Data aggregators" sub-menu. This
sub-menu now includes 2-D chemical diagrams. We have also tidied the
section which links to the aggregators sites. Two new links have been

Links to the RCSB Protein Data Bank

There are two new links to the RCSB Protein Data Bank site. They point
to information on "small molecules/ligands" which are present in
refined protein structure. The first link points to relevant protein
structures. The second gives chemical details of the ligands provided
by the RCSB/PDB site.

2-D structure display has been added

As mentioned above we have added a 2-D display facility in the "Links
& Data aggregators" sub-menu. This is currently makes use of a web
service provided by the National Institutes of Health site, and the diagrams are generated "on the fly".

The 2-D structures are generated from IUPAC International Chemical
Identifiers (InChIs) derived from the 3-D structure information
available for each database entry. A separate InChI (and 2-D diagram)
is generated for each chemically unique entity within the crystal

At present the procedure seems to work well for most organic
structure, but is less satisfactory for organo-metallic, inorganic and
metallic systems. 

There are plans to make CrystalWorks via the CDS/RSC Portal

It is hoped that arrangements can be made to provide the CrystalWorks
access via the Royal Society of Chemistry National Chemical Database
Service. This will mean that full search functionality will become
available to all eligible UK academic users. This will including those
outsite the STFC Network Domain.

Further information will be made available as it becomes available. 

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