Cambridge Structural Database System
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 630,000 entries, and a set of software packages to access the database (ConQuest, Mercury, Mogul). ConQuest is the interface to the CSD and is the primary program used for searching and retrieving structural data. Mercury is a visualization tool. Mogul is a knowledge base on molecular geometry. In 2012 we also received SuperStar, a package for predicting protein-ligand interactions using experimental data. With the existing CSD software, Superstar can be run from the command line or from the Hermes interface (see below). We also received the windows only program DASH - which is a program for solving crystal structures from powder diffraction data. If you are interested in installing DASH on any university owned windows system, please contact Anita Orendt. For 2016 and going forward, all current annual academic licensees of the GOLD docking software or of the CSD System will receive a licence for the complete new CSD-Enterprise software suite at no extra cost. As a result all users covered by the licence will be able to use the Cambridge Structural Database (CSD) and as many CCDC-released software products as they want.
- Version: 2017 release (version 1.19 of conquest)
- Machines: ALL
- Location: /uufs/chpc.utah.edu/sys/installdir/csd/2017
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.
In addition there is a web version of IsoStar (a knowledge base of intermolecular interactions stored in the form of scatterplots) that can be accessed at isostar.ccdc.cam.ac.uk/html/isostar.html.
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 Conquest and Mercury:
You need a CHPC Account to access the CSD installation - see www.chpc.utah.edu/apps/profile/account_request.php to set up an account.
THere is a module file in place to set the necessary environment to run the CSDS packages
module load csd
Command to start ConQuest: cq
Command to start Mercury: mercury
Command to start Mogul: mogul
Command to start IsoStar clent: run_isostar
Command to start Hermes: hermes (visualizer as well as interface for GOLD, SUperStar and Relibase functionality)
Command for GOLD interface in hermes: gold
The first time you start ConQuest you will be asked to register. The site number should be filled in, but you may need to add/update the confirmation code (6CD8FF), and you will now have to also supply your email address. Select register online.