CSD

Cambridge Structural Database (CSD)

Description

The Cambridge Structural Database System has two major components:

• The Cambridge Structural Database (CSD)
• Software for search, retrieval, display and analysis of CSD contents: ConQuest, VISTA, PreQuest, Superstar, and Mercury.

The Cambridge Structural Database is a collection of small-molecule organic and organometallic crystal structures determined by X-ray and neutron diffraction techniques. The present database consists of more than 500 000 entries (November 2009). A few page brochure of the CSD System (pdf)

Software to access and analyse CSD entries:

• ConQuest search and retrieval software
• VISTA statistical analysis tool for data
• Mercury graphical display and visualisation of data
• PreQuest In-house database creation tools
• IsoStar A Knowledge Base of Intermolecular Interactions
• Mogul A Knowledge Base of Molecular Geometry
• SuperStar Predicting Protein-Ligand Interactions Using Experimental Data

Usage

There are two ways to access the CSD System:

• Using CSD System on Hippu (recommended)
• Local installation (Windows or Linux)

CSC is a Nationally Affiliated Center for the CSD System. Those university departments who want to have a local installation please contact Atte Sillanpää. Please note that the size of the databases and programs is more than 6 GB.

Note also that the programs listed above require an X-terminal. In linux this is built-in, but in windows, you will need some extra tweaking. We suggest using the Remote desktop service (FreeNX/NoMachine) which is particularly useful for CSD as it will make the interactive GUI usage fluent. Read more about FreeNX at CSC. The old solution was to use an X-windows emulator, such as Xming, but the Remote Desktop is simply better.

Using CSD on Hippu:

Cambridge Structural Database and programs related to it are available both by the module command.

By typing the command on Hippu

 module load ccdc

you have access to programs ConQuest, PreQuest, Vista, Superstar, and Mercury.

For example, to access ConQuest, you need to type

cq

Manuals

• CSC Guide book on databases ( in Finnish )
• Electronic form of the manual can be accessed from the CCDC website.
• Webcite: a searchable database on research papers that have used CSD.
• CSD training videos and tutorials on YouTube
  

More info

• CCDC home page gives you a detailed description of all software products with scientific examples.

References

New software for searching the Cambridge Structural Database and visualising crystal structures I. J. Bruno, J. C. Cole, P. R. Edgington, M. Kessler, C. F. Macrae, P. McCabe, J. Pearson and R. Taylor, Acta Crystallogr., B58, 389-397, 2002

Program specific references can be found here: http://www.ccdc.cam.ac.uk/support/product_references/