From chemistry-request |-at-| ccl.net Fri Jun 19 11:28:26 1992
Date: Fri, 19 Jun 92 09:50:38 EDT
From: states $#at#$ ncbi.nlm.nih.GOV (David States)
Subject: Re: application of graph theory in chemistry
To: chemistry _-at-_)ccl.net, lim _-at-_)omega.chem.yale.EDU
Status: R

|> I want to represent a chemical structure as graph, where the atoms
|> are nodes and the bonds are edges. I think graph theory has been
|> widely applied in structural searching, perception, etc. 
|> I want to know what is the good point to start and if there're any
|> publicly available softwares that use graph theory.
|> -dl  (lim #at# omega.chem.yale.edu)

The CarbBank, complex carbohydrate structure group at the University
of Georgia has done some interesting work using subgraph pattern matching
to retrieve complex carbohydrate structures.  You can reach them by
E-mail at  CarbBank .,at,. UGA.Bitnet or they have deposited software,
databases, and documentation with the National Library of Medicine.
The latter can be retrieved by anonymous ftp from the host: 

	ncbi.nlm.nih.gov

in the subdirectory: 

	repository/CarbBank/...

David States
National Center for Biotechnology Information / National Library of Medicine