MF Cambridge Structure Database

The Cambridge Structure Database

The Cambridge Structural Database (CSD) contains crystal structure information for over 160,000 organic and organometallic compounds. All of these crystal structures have been analysed using X-ray or neutron diffraction techniques.

A set of specialised programs developed at the CCDC enables searching of the database (by various criteria including subsreucture) and the statistical analysis and visual display of results and structures. The CSD and the software together constitute the CSD System.

The following pages provide a brief account of the different parts of the CSD System.

Using CSD in the Modeling Facility
The main database (the CSD) is searched by the program QUEST.
Conquest is the new search engine for the CSD main database.
Statistical analysis of the resultant hits is carried out using the program VISTA.
Individual molecular structures and their environment in the crystal are visualised with the program RPLUTO.
PreQuest enables users to validate structures and create databases from their own data for searching with QUEST.
Mercury is the new crystal structure visualization program.

See also:The Cambridge Structure Database Home Page

Using CSD

We ask that you search the database while logged directly into the server, model0, if at all possible, to avoid clogging the network with the entire 800 MB database!

First log into model0:

>ssh model0 (from model1-6 or any remote machines)*

To use the Quest search engine, type:

>quest -j filename

To use the ConQuest search engine, type:

>cq

To use the Mercury visualisation program, type:

>mercury

*If you happen to get a warning message (Warning: Host Identification Has Changed! It is possible that someone is doing something nasty!....) when you do "ssh model0," please do the following first then, ssh model0:

>cd .ssh

>vi or jot known_hosts (remove the entire contents in the known_hosts file, save and quit.)

CSD is simple to use, but not very intuitive. A brief introduction by the Facility Manager or an experienced user is usually sufficient to do a simple search. Manuals are on the shelf in Room 517.

The Modeling Facility applications disk contains the Cambridge Structure Database -- it is available to all Modeling Facility subscribers. The Modeling Facility currently pays for a UCI-wide site license, so arrangements may be made for other departments to use CSD as well.

Back to Modeling Facility Home Page