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 |