On Sunday, February 1, 2004, at 07:19 AM, Egon Willighagen wrote:
On Sunday 01 February 2004 10:54, Miguel Howard wrote:CAS is short for CAS rigestry number... it's a simple index used for a
very big database of published structures, I think... see:
http://www.cas.org/EO/regsys.html
This is *very* helpful. As I understand it, this is the 'registry' only.
I see that the cactus database (http://cactus.nci.nih.gov ... with 250K
compounds) allows you to access the data by CAS number.
Q: Are there other large, publically available databases on the web?
Yes, see:
http://www.woc.sci.kun.nl/super.xml
This lists 9 databases... All links refer to URL+database.xml, e.g.
http://www.woc.sci.kun.nl/database.xml for the first entry...
NIST is there, as well as the NCI database... ChemExper and ChemFinder are
good sites too with additional information...
In looking at cactus, I see that another important key/index is 'NSC
number'. After searching the web I figured out that 'NSC number' is from
the National Safety council and is used within the CAMEO database system.
Q: Is this 'NSC' number used by anyone in the Jmol community?
I don't think there are many databases which use the NSC index.
I've been on vacation and I haven't yet gone through all this thread, but there are clearly a lot of things that have been talked about that are of interest to us (DTP, NCI) and things that are important to NIH and where they are headed (molecular library roadmap initiatives). I'll answer more fully later, but let me explain NSC number right now. NSC actually stands for National Service Center and it is the NCI's registration number. NCI has been collecting compounds to test since ~1955 and each one has been assigned a NSC number. The NSC number maps to a specific compound but different NSC numbers are NOT guaranteed to refer to different compounds. The main reason NSC numbers are useful is that we (DTP, NCI) have put out so much data that is identified by NSC number. Because the NSC number is our internal reference number, you can be very sure that data that refers to the same NSC number is in fact data that has been collected on the same compound (usually from the same sample). As I mentioned, I have a lot more to say about this, but it will take a few days to catch up.
DanZ
/*******************************************************/ * Daniel Zaharevitz * Chief, Information Technology Branch, DTP, NCI * [EMAIL PROTECTED] * phone: 301-496-8747 /*******************************************************/
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