Subject: looking for implementations of ring finding algorithm

From: Dongchul Lim <[email-masked]>
Date: Wed, 29 May 96 13:37:31 EDT

It seems that there are at least two kinds of ring sets
in the perception of rings in a chemical structure,
i.e., the smallest set of smallest rings (SSSR) and
the essential set of essential rings (ESER).
References can be found in the following literature:

	Zamora, A., J. Chem. Inf. Comput. Sci. 1976, 16, 40.
	Fujita, S., J. Chem. Inf. Comput. Sci. 1988, 28, 78.
	Qian, C.; Fisanick, W.; Hartzler, D. E.; Chapman, S. W.,
		J. Chem. Inf. Comput. Sci. 1990, 30, 105.

I wonder if anyone has implementations of these algorithms.
Thanks.
D.Lim, [email-masked]

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From: "Renzo Balducci" <[email-masked]>
Date: Wed, 29 May 1996 15:01:13 -0500

On May 29,  1:37pm, Dongchul Lim wrote:
>-- End of excerpt from Dongchul Lim

We have published in a recent paper our rigourous yet efficient algorithms
for (i) the perception of a minimal basis set of the "ring space" (commonly
referred to as SSSR) as well as (ii) the 'intelligent' perception of a
canonically unique SSSR based upon a customizable set of chemically
significant criteria.  We are currently unable to provide any source code
although the algorithms are described in an Object-Oriented fashion which
should lead to rather straightforward implementations in C++.
Here is the reference:
	R.Balducci and R.S.Pearlman
	"Efficient Exact Solution of the Ring Perception Problem"
	J.Chem.Inf.Comput.Sci. 1994, 34, 822-831

---Renzo

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