Ok, so the user would set that property via the JCP interface. The MDL writer would then write the value if it is not null? mol file specification says 0 = no marking (default), (1 to 14) = (1 to 14) Would you think this is the right behaviour? Stefan
On Monday 24 August 2009 17:51:10 you wrote: > On Mon, Aug 24, 2009 at 6:27 PM, Stefan Kuhn<[email protected]> wrote: > > On Monday 24 August 2009 09:14:28 Egon Willighagen wrote: > > 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. > > IAtomType.get/setValency(Integer) ? > > Egon -- 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 [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
