On Dec 7, 2007 6:53 PM, Rajarshi Guha <[EMAIL PROTECTED]> wrote: > > Each read atom type will have a field atomType.getVanderwaalsRadius(); > > Hmm, from what I see is that readAtomTypes gives me a List of > IAtomType, but shouldn't there be a corresponding typer to search for > a matching atom type?
There indeed is no atom typer for Jmol atom types... I actually ran into that exact problem with one of the descriptors... that code seemed to rely on the element symbol, and uses getAtomTypes(someSymbol) and picks the first in the returned IAtomType[] > Or is it simply a matter of going through the > list and comparing atom symbols (which will be a problem because the > jmol type file has types for groups as well) No, see above... Egon -- ---- http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------- This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R) Visual Studio 2005. http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
