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.