The Cambridge Structural Database System (CSDS) is a package that contains the Cambridge Structural Database (CSD) of crystallographic information on organic and metal-organic compounds containing over 360,000 entries, and a set of software packages to access the database (ConQuest, Mercury, VISTA, PreQuest) and knowledge mine information from the database (Mogul and IsoStar). ConQuest is the interface to the CSD and is the primary program used for searching and retrieving structural data. Mercury is a visualization tool. VISTA is a interactive statistical analysis tool. PreQuest is database building tool that is used to create private databases that are in a format compatible with ConQuest. The knowledge base tools of IsoStar and Mogul deal with intermolecular interactions and molecular geometry, respectively. Mogul generates keys necessary to retreive all CSD entries for a given set of molelecular geometry features. IsoStar contains scatterplots about intermolecular interactions based on the current release of the CSD and PDB, and is set up for 48 contact groups and about 300 central groups.

NOTE: IsoStar has a web based interface and is not yet fuctional.

• Version: 2009 release (version 1.11 of conquest)
• Machines: Arches
• Location: /uufs/chpc.utah.edu/sys/pkg/CSD/std/cambridge/bin

There is also a web version of conquest that can be used from any University of Utah IP address. A CHPC account is not needed to access this version. To access go to webcsd.com.

Information:

To get details of the functionality of CSDS along with access to the User's Guides and Tutorials for the different packages go to www.ccdc.cam.ac.uk/products and www.ccdc.cam.ac.uk/support/documentation.

To Use:

You need a CHPC Account to access the CSD - see www.chpc.utah.edu/docs/forms/application.html to set up an account.

A csh file that can be sourced to set the necessary environment variables for CSDS to run is located at:

/uufs/chpc.utah.edu/sys/pkg/CSD/std/cambridge/etc/csd.csh

This csh is already set up in the standard .tcshrc, however, it is commented out. To get access get the latest CHPC .tcshrc and uncomment the line that sources the csd.csh.

Command to start ConQuest: cq

Command to start Mercury: mercury

Command to start VISTA: vista

Command to start Mogul: mogul

Command to start PreQuest: prequest

The first time you start any of these you will be asked to register. Both the site number and the confirmation code should be filled in (if not contact Anita Orendt). Select register online.