Subject: Re: CCL:Ring discovery algorithm

From: Serge Pissarev <[email-masked]>
Date: Wed, 16 Jun 1999 15:29:52 +0400 (MSD)

Hi Mark,
As for me, the most simple idea, clear and attractive algorithm for cycle
search is published in:
Th. Hanser, Ph. Jauffet, S. Kaufmann
J.Chem.Inf.Comput.Sci. 1996, Vol 36., 1146-1152.

but there are some difficulties in using this algorithm. In particular, 
preliminary side chain cutting of a graph is required, in spite of what
they say in the paper (the cause is the phanthom cycles generation from
branched substituents with inappropriate atoms enumeration). But the idea
of graph collapsing employed is brilliant and very clearly illustrated..
Moreover this algorithm is capable to enumerate all paths between vertices
and it seems to be robust and fast (with small limitations mentioned
above).

The most recent and great overview I know is: 
Downs et al.
J.Chem.Inf.Comput.Sci. 1988, 29, 172-187.

Best wishes!
Serge A. Pissarev 
QSAR and Computational Chemistry Group, Chair of Organic Chemistry
Chemistry Department of Moscow State University.
Email: [email-masked]
 WWW : http://org.chem.msu.su/~serge

On Tue, 15 Jun 1999, Mark Thompson wrote:

> A few years back, someone described a nice algorithm for discovering rings in molecular
> systems.
> 
> If you recall this article, or just the authors, or any useful bit of 
> information, would you please reply to me?
> 
> Thanks in advance,
> 
> Mark Thompson
> [email-masked]