Hi all, Stefan asked last week about coordination bonds (see below)... these have been long missing in the CDK, though there is certainly room for them: the IBond extends IElectronContainer, which is flexible in the number of atoms and the number of electrons involved...
There was discussion on LonePairs involved in dative bonds... but I like to ask the user community to define important use cases the support for coordination/dative bonds should support... Please let us know what you would like to see supported, so that we can work out a proposal with a wide scope. Thanx, Egon ---------- Forwarded message ---------- From: Stefan Kuhn <stefan.k...@ebi.ac.uk> Date: Mon, Dec 7, 2009 at 5:02 PM Subject: [Cdk-devel] Coordination bonds To: "Developers forum for discussion about the Chemistry Development Kit (CDK)" <cdk-de...@lists.sourceforge.net> Hi all, do we have support for coordination bonds in CDK? If not, how could these be introduced? As a property on bonds? From my short wikipedia reading I get the impression it is very similar to "normal" bonds, so it might be appropriate to have them as such with a property. Any thoughts? Thanks, 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 ---------- Forwarded message ---------- -- Post-doc @ Uppsala University Homepage: http://egonw.github.com/ Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ------------------------------------------------------------------------------ Return on Information: Google Enterprise Search pays you back Get the facts. http://p.sf.net/sfu/google-dev2dev _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
