OEOverlapRadiiΒΆ

This namespace controls how radii of atoms should be handled by the Shape TK when doing calculations. The default value of using the carbon radii approximation, OEOverlapRadii_Carbon, was found to have the best performance in virtual screening experiments.

Carbon

Treat all atoms, as carbon, with the same radius.

All

Use the radius of the atom as returned by OEAtomBase.GetRadius.

Default

The default approximation is OEOverlapRadii_Carbon, to treat all atoms as carbon.

Max

The largest numerical value that can be contained in this namespace. Useful for being able to iterate over all the constants in this namespace.