redirected: cdk-user On Thu, Aug 20, 2009 at 5:46 PM, Stefan Kuhn<[email protected]> wrote: > does cdk have a possibility to model atom valences? Can e.g. a Nitrogen be > declared to be of valence X?
What atomic property are you particularly interested in? The CDK atom typing environment separates the valency into the involvement of those valencies... For example, N has valency five, but has two electrons involved in a lone pair. The CDK atom types define instead number of neighbors, number of double bond equivalents and number of lone pairs (on top of formal charge). 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 [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
