From: Egon W. <ewi...@un...> - 2006-09-27 23:06:21
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On Tuesday 26 September 2006 23:54, Rajarshi Guha wrote: > Hi, I had posted a mail to cdk-user asking which method to use to > configure all the atoms in a molecule. > > I found out I could use IsotopeFactory.configureAtoms() > > But this does not seem to set the covalent radius. > > Alternative look like > > AtomTypeConfigurator & ElementPTFactory You need the former... using the Jmol atom type list. Egon -- http://chem-bla-ics.blogspot.com/ |