Re: chemical database management software

pa_nk1@xxxxxxxxxxx wrote:
Does anyone have a complete list of all commerical and non-commercial
chemical database management systems? i.e. software where you can
store and search by chemical structure.

I'm aware of CambridgeSoft's Oracle Cartridge & ChemFinder and MDL
Direct but are there others? Either client/server or desktop is fine.

I'd also be interested particularly in any that support MS SQL Server.

The main players in this field are CambridgeSoft and MDL.
Since a normal SQL search is just *plain text*, I would think it's highly
unlikely that there is any one using that mode. Defining the structure for
structure searching is not an easy task - I've tried with both having a
field for a "MOL text" and "SMILES". Neither worked 100% - because
depending on how one drew and oriented the molecule on the screen to start
with, then when it is saved in "MOL text" or "SMILES" - it can be
different, SMILES worked better because a lot of molecules end up with the
same result - multiple fused and spiro rings don't work though. So in the
end I've used an old version of IsisBase that we bought eons ago.

--
Ron Jones
Process Safety & Development Specialist
Don't repeat history, unreported chemical lab/plant near misses at
http://www.crhf.org.uk Only two things are certain: The universe and
human stupidity; and I'm not certain about the universe. ~ Albert
Einstein


.