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 ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
