Also Another question is when I calculate the solvent acessible surface
area surface of a molecule, why will some molecules
report java.lang.NullPointerException while some will not? I use the
following code. Thanks.
NumericalSurface ns = new NumericalSurface(molecule);
ns.calculateSurface();
On Tue, Oct 21, 2014 at 3:11 PM, Zheng Shi <zs...@ualberta.ca> wrote:
> Hi,
>
> I have puzzles regarding calculating LengthOverBreadthDescriptors with
> cdk. When I use the class to calculate, I just get two "NaN""NaN" as the
> result. Why is it? I get confused. I use the following class. Why is it?
> Thanks for your help.
>
> LengthOverBreadthDescriptor le=new LengthOverBreadthDescriptor();
> String s=le.calculate(molecule).getValue().toString();
>
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