OEHighestShapeChargeTanimotoCombo

struct OEHighestShapeChargeTanimotoCombo : public OEShape::OEHighestTanimotoCombo{};

This predicate compares two OEBestOverlayScore objects and returns true if s1 scores better than s2 based on the combo score, which is the arithmetic mean of shape Tanimoto and charge Tanimoto: (ShapeTanimoto + ChargeTanimoto) / 2. Higher combo scores indicate better overall shape and charge similarity.

operator()

__call__(s1: OEBestOverlayScore, s2: OEBestOverlayScore) -> bool

CreateCopy

CreateCopy() -> OEHighestShapeChargeTanimotoCombo