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 heavy atoms, non-hydrogens, as carbon with the same radius.

Dual

All

Use the radius of the atom as returned by OEAtomBase.GetRadius. If all the radii are 0.0 or less, OEAssignBondiVdWRadii will be used instead.

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.