ABCC : Application's document Page

CambridgeDB At ABCC
Name: 
Cambridge Structural Database
Version(s): 
April 2004
Category: 
Molecular Modeling; Other
Author(s)/Vendor(s): 
Cambridge Crystallographic Data Centre
12, Union Road. Cambridge. CB2 1EZ. UK
Program Description: 
The Cambridge Structural Database is the world repository of small molecule crystal structures

The Cambridge Structural Database (CSD) is the principal product the CSD System,
 which also comprises software for database access, structure visualisation and data analysis, 
and structural knowledge bases derived from the CSD.

The CSD records bibliographic, chemical and crystallographic information for organic molecules
and metal-organic compounds whose 3D structures have been determined using X-ray diffraction 
or neutron diffraction.
Computer platform(s): 
SGI
Location: 
/usr/local/databases/CSD
Access: 
Account on SGI systems at ABCC is required to access CSD. Most tools may 
only execute on the ncisgi.ncifcrf.gov SGI server due to licensing.

To start using:
 source /usr/local/databases/CSD/cshrc
followed by the name of the program to launch. 

The following programs are available:

Oder tools (still available and usable):

 - Quest
   It can be launched by: squest -j jobname 
   (where jobname is the name of your project, 
   try something like squest -j test). At the
   prompt type:
      TERM X11
       MENU
   to display the graphical interface.

 - Vista
    It can be started with: vista -j jobname 
    (where jobname is the name of your project,
    try something like vista -j test when starting
    for the first time).

 - Mercury
   Type mercury to launch.

Newer tools (recommended):

  - ConQuest
    Simply type cq to start ConQuest.

 - SuperStar
   Simply type superstar to launch SuperStar
   SuperStar can also be run from the SYBYL
   interface. SuperStar can be initialised by
   selecting the SuperStar item from the Compute
   pulldown menu. Documentation for the 
   Sybyl interface is available on the CCDC site:
http://www.ccdc.cam.ac.uk/support/documentation/superstar/Sybyl/index.html

 - Mogul
   This is the latest tool from CSD. Type mogul 
   to start it.

 - IsoStar - this is a Web tool to analyze CSD  
   records. To start it open the following URL in
   a web browser running on an SGI system:
file:/usr/local/databases/CSD/isostar/html/isostar.html
   Your browser will require configuration for 
   IsoStar. Please, consult the chapter 
   "Configuring Browsers for IsoStar" in the file 
   /usr/local/databases/CSD/isostar/install.txt.
Documentation: 
Available on CCDC's website:
http://www.ccdc.cam.ac.uk/support/documentation/

Man pages are available locally for prequest, quest, and vista:
  source /usr/local/databases/CSD/cshrc
  man quest (or prequest or vista)

HTML documentation is available locally for mercury and conquest. 
Point the browser running on your SGI system to:
file:/usr/local/databases/CSD/cambridge/docs/Mercury.html
file:/usr/local/databases/CSD/cambridge/docs/ConQuest.html

Documentation for SuperStar is available in the PDF format at: 
/usr/local/databases/CSD/superstar/doc/pdf/SuperStardocn.pdf
and in HTML format at:
file:/usr/local/databases/CSD/superstar/doc/html/index.html
Web Site: 
http://www.ccdc.cam.ac.uk
ABCC Contact Person: 
Ravichandran Sarangan
sravi@ncifcrf.gov

Karol Miaskiewicz
miaskiew@ncifcrf.gov
Created By: 
miaskiew
Created Time: 
2003-03-05
Updated By: 
miaskiew
Updated Time: 
2004-10-05
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