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();
a.sdf
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