On Dec 7, 2007 1:26 AM, Rajarshi Guha <[EMAIL PROTECTED]> wrote:
> Hi, could somebody point to the best way toget the van der waals
> radius for a given element?
Check the cdk.test.config.TXTblaTest class:
public void testReadAtomTypes_IChemObjectBuilder() throws Exception {
String configFile =
"org/openscience/cdk/config/data/jmol_atomtypes.xml";
InputStream ins =
this.getClass().getClassLoader().getResourceAsStream(configFile);
TXTBasedAtomTypeConfigurator configurator = new
TXTBasedAtomTypeConfigurator();
configurator.setInputStream(ins);
assertNotSame(new Integer(0), new Integer(
configurator.readAtomTypes(new ChemObject().getBuilder()).size())
);
}
Each read atom type will have a field atomType.getVanderwaalsRadius();
Please file a bug report for:
1. missing unit test for getting vdw radii
2. missing keyword for vdw radii
Egon
--
----
http://chem-bla-ics.blogspot.com/
-------------------------------------------------------------------------
SF.Net email is sponsored by:
Check out the new SourceForge.net Marketplace.
It's the best place to buy or sell services for
just about anything Open Source.
http://sourceforge.net/services/buy/index.php
_______________________________________________
Cdk-user mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/cdk-user
