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:
in the subdirectory:
National Center for Biotechnology Information / National Library of Medicine