On Mon, Nov 9, 2009 at 12:42 PM, Vincent Le Guilloux
<vincent.le-guill...@univ-orleans.fr> wrote:
> for(int i = 0 ; i < iac.getAtomCount() ; i++) {
> IAtom a = iac.getAtom(i) ;
> System.out.println("Atom "+i+"/"+ iac.getAtomCount()+":
> "+a.getAtomTypeName()+" "+a.getAtomicNumber());
> }
I think you want to configure the atoms in the molecules *after*
adding the explicit hydrogens too... or just the addes hydrogens.
Egon
--
Post-doc @ Uppsala University
Homepage: http://egonw.github.com/
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