On Monday 13 November 2006 00:53, Rajarshi Guha wrote: > On Sun, 2006-11-12 at 18:30 -0500, Rajarshi Guha wrote: > > Hi, is there a simple way to get the number of valence electrons of an > > atom, given it's formal charge? > > I just 'discovered' the AtomValenceDescriptor :(
Good :) > However it would (intuitively) seem that the number of valence electrons > of an atom should be a method of IAtom and not a descriptor Agreed. Did I not recently email about this to the developers list? ... Yes, on 26 October, please read that email: Arghh... the archives on SF are not updated since 10-19... :( I will forward it to this list shortly... > Does it still make sense that the valence electron count should go into > chemicalElements.xml and also provide a method to IAtom rather than be > specified by hand in the descriptor? Egon -- http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------- Using Tomcat but need to do more? Need to support web services, security? Get stuff done quickly with pre-integrated technology to make your job easier Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642 _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
