Hi,
I'm just trying to calculate topological polar surface area for some
molecules with cdk. I use the following code.
NumericalSurface ns = new NumericalSurface(mol);
ns.calculateSurface();
double ASA = ns.getTotalSurfaceArea();
The issue is that cdk will throw out NullPointerException for some
molecules while some will not. I don't know why.
When I look at these molecules which report exception, I find their z
coordinates are all 0. I just wonder whether this does effect on
calculating TPSA. If so, how can I calculate TPSA for these? Thanks.
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