2009/9/1 Thorsten Meinl <thorsten.me...@uni-konstanz.de>: > There is the CDKHydrogenAdder for adding implicit and explicit hydrogens to > molecules. But is there a class or method to *remove* explicit hydrogens? I > suppose just removing all hydrogens from an AtomContainer won't do the trick, > will it?
It will if you use getAtomAndConnectedBonds()... Check the AtomContainerManipulator... there might be a convenience method... Egon -- Post-doc @ Uppsala University http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------------ 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
