Subject: Re: CCL:chemical information databases

From: "Dr. Dave Winkler" <[email-masked]>
Date: Wed, 20 Apr 94 10:13:14 EST

>Folks,
>   Greetings.  I was wondering if anyone might have any suggestions for 
>database software to optimally hold the following info for molecules:        
>
>        Molecule, molecular structure, related reactions, related literature
>        data and information
>
> I would be glad to post a summary. Thanks
>
>
We use the REACCS chemical database on our VAX and ISIS on a Mac to do this 
(Molecular Design Ltd, [email-masked]).  I have also looked at the new 
database capabilities in Chem-X (chemical Design Ltd, Oxford, 
[email-masked]), which also allow this.  I used a beta version 
and had some problems but the new version may be OK.  Runs on Mac, PC, VAX and 
Unix boxes.  I believe Tripos are adding reaction database capabilities to their 
Unity database ([email-masked]).  Of these, Mac/Isis and Unity (if 
available) would be my first choice.  There are, of course, vast chemical 
reaction databases for sale (up to 1.8 million reactions) as well.

Cheers,

Dave
__________________________________________________________________________

   Dr. David A. Winkler                        Voice: 61-3-542-2244      
   Principal Research Scientist                Fax:   61-3-543-8160      
   CSIRO Division of Chemicals and Polymers
   Private Bag 10       
   Clayton, Australia.

   "Life is what happens to you while you're making other plans"