Hi, I need to know if a given Atom is part of any ring in a molecular system.
I've checked aCur.getFlag(CDKConstants.ISINRING) but, as all atoms have it to false, I guess it has to be set by the programmer itself. So the fastest (and probably dirtiest) way to do so would be to use the AllRingFinder class and check for each atom if it's part of any ring detected, but I'm guessing (maybe I'm wrong) there is a faster & more specific way to do so. Well that's my question: is there in the CDK any dedicated method to do so? Thanks in advance. Vincent. -- Vincent Le Guilloux Phd Student - ICOA - UMR CNRS 6005 Div. of chemoinformatic and molecular modeling. University of Orléans Phone: ++33 2 38 49 45 77 Fax : ++33 2 38 41 72 81 ------------------------------------------------------------------------------ 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
