On Monday 24 August 2009 09:14:28 Egon Willighagen wrote: > redirected: cdk-user > > On Thu, Aug 20, 2009 at 5:46 PM, Stefan Kuhn<stefan.k...@ebi.ac.uk> 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
Hm, ok. What I would need is something much more simple, namely the possibility for the user in JCP to set something called "valence" to an int value, which would get exported to mol files (and perhaps others as well). Marvin is having this. So it's not about property calcuation or so, but something much more basic. Stefan -- Stefan Kuhn B. Sc. M. A. Software Engineer in the Chemoinformatics and Metabolism Team European Bioinformatics Institute (EBI) Wellcome Trust Genome Campus Hinxton, Cambridge CB10 1SD UK Phone +44 1223 49 2657 Fax +44 (0)1223 494 468 ------------------------------------------------------------------------------ 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
