Hi Vincent, On Wed, Sep 9, 2009 at 5:23 PM, Vincent Le Guilloux<vincent.le-guill...@univ-orleans.fr> wrote: > Well that's my question: is there in the CDK any dedicated method to do so?
Use the SpanningTree class. azuleneTree = new SpanningTree(azuleneMolecule); IAtomContainer allRingAtomsAndBonds = azuleneTree.getCyclicFragmentsContainer(); Then you can do a contains() on that container... The SpanningTree is much faster than the AllRingsFinder... Egon -- Post-doc @ Uppsala University Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
