Thank you. If so, what APIs can I use in cdk to deal with this situation?
That is to say, how can I calculate the surface for this kind of molecule
with cdk? Thanks.
On Thu, Feb 25, 2016 at 6:59 PM, Rajarshi Guha <rajarshi.g...@gmail.com>
wrote:
> 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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