[Cdk-user] Getting bonds from a IRingSet

[Thomas G. K. <tg...@cs...>]

Hi all,

I'm trying to extract all the bonds that are in some ring in a
molecule. I'm using the AllRingsFinder to extract a IRingSet. The
problem is I can't find the prober way to extract the bonds from this
ring set. The only thing I have been able to come up with is iterating
over all the bonds of the molecule, call getRings(bond) for each bond
which again return a new IRingSet. As IRingSet implements
IAtomContainerSet I can call getAtomContainerCount() which should give
me something reasonable.

This however, does not seem idiomatic. Surely there must be a smarter
way of extracting the bonds present in any ring of a molecule.

I'm programming this in clojure, so I have not enclosed any source
code. I'm using CDK 1.3.1.

Thanks for your answer,

Thomas