OENearestNbrsMethod

This namespace contains constants.

This namespace contains constants representing various heuristics used to search for nearest neighbors.

See also

• OEGetNearestNbrs function

• OENearestNbrs class

Default

The default method is OENearestNbrsMethod::Auto.

Auto

When using the OENearestNbrsMethod::Auto constant, the algorithm that is utilized to search the nearest neighbors will be determined by the size of the molecule.

AllByAll

This represent a method that is suitable for searching nearest neighbors in small molecules.

LocalHash

This represent a method that is suitable for searching nearest neighbors in large molecules such as proteins.

ZCoordSort

This represent a method that is suitable for searching nearest neighbors in mid-sized molecules.