Re: application of graph theory in chemistry



|> 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