OEEonOverlapFunc

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

class OEEonOverlapFunc : public OEShape::OEOverlapFunc

The OEEonOverlapFunc class inherits public methods from OEShape::OEOverlapFunc. The implementation has been adjusted to return shape and charge density similarity when operator calls are made.

Constructor
OEEonOverlapFunc(shape: OEShapeFunc = OEGridShapeFunc(),
                 charge: OEChargeFunc = OEGridChargeFunc()) -> OEEonOverlapFunc
OEEonOverlapFunc(arg2: OEEonOverlapFunc) -> OEEonOverlapFunc
Constructor. This class is not copyable.

shape
Shape function to use. Default: OEGridShapeFunc.

charge
Charge function to use. Default: OEGridChargeFunc.
Setup
Setup(fitMol: Union[OEGraphMol,OEMol,OEQMol]) -> bool
Sets up the fit molecule for electrostatic overlap calculations. The molecule must have 3D coordinates and partial charges assigned.
SetupRef
SetupRef(refMol: Union[OEGraphMol,OEMol,OEQMol]) -> bool
Sets up the reference molecule for electrostatic overlap calculations. The molecule must have 3D coordinates and partial charges assigned.
operator()
__call__(coords: OEDoubleArray, grads: OEDoubleArray = None) -> float
Evaluates the combined shape and charge density overlap function at the given coordinates. If grads is non-null, the gradient is also computed. The reference and fit molecules must have been set via SetupRef and Setup respectively.
Overlap
Overlap(fitMol: Union[OEGraphMol,OEMol,OEQMol],
        results: OEEonOverlapScore) -> bool
Overlap(coords: OEDoubleArray, results: OEEonOverlapScore) -> bool
Calculates the combined shape and charge density overlap. The first overload takes a fit molecule directly. The second overload uses coordinates of a molecule previously set with Setup.
CreateCopy
CreateCopy() -> OEEonOverlapFunc
Creates and returns a deep copy of this object.