It's failing because it doesn't have 3d coordinates
On Thu, Feb 25, 2016 at 6:47 PM, Zheng Shi <zs...@ualberta.ca> wrote:
> Hi, all,
>
> I'm using cdk to calculate numerical surface. I use the following code,
> but it throws exception for some molecule. What's the problem? Does anyone
> have ideas for this? Thanks.
>
> Below is my code and an example molecule with such exception. Any
> suggestions? Thanks.
>
> IAtomcontainer container=...; //get from somewhere
> NumericalSurface ns = new NumericalSurface(container);
> ns.calculateSurface();
> double ASA = ns.getTotalSurfaceArea();
>
>
>
>
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--
Rajarshi Guha | http://blog.rguha.net
NIH Center for Advancing Translational Science
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