OEChargeFunc

Attention

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

class OEChargeFunc : public OEShape::OEColorFunc

The OEChargeFunc abstract class defines the following public methods:

SetupRef
Setup
Overlap
operator()

The link to the parent method shows public methods that are inherited from OEShape::OEColorFunc.

The following classes are derived from this class:

OEExactChargeFunc

OEGridChargeFunc

SetupRef

SetupRef(refMol: Union[OEGraphMol,OEMol,OEQMol]) -> bool

This method defines the interface for setting up the reference system for the OEChargeFunc derived instance with a molecule. The molecule must have 3D coordinates and partial charges assigned.

Setup

Setup(fitMol: Union[OEGraphMol,OEMol,OEQMol]) -> bool

Sets up a database molecule for further electrostatic overlap calculations with its conformations. The molecule must have 3D coordinates and partial charges assigned.

Overlap

Overlap(coords: OEDoubleArray, results: OEEonOverlapScore) -> bool
Overlap(fitMol: Union[OEGraphMol,OEMol,OEQMol],
        results: OEEonOverlapScore) -> bool

These methods calculate the charge density overlap between the reference and the fit molecules. The reference molecule must be set using the SetupRef method. The first overload assumes that the fit molecule has been set using the Setup method and uses the specified coordinates for the fit molecule. The second overlap takes the specified fit molecule and its current coordinates.

operator()

__call__(coords: OEDoubleArray, grads: OEDoubleArray = None) -> float

This public method implements the function value and gradient of overlap as a function of database conformer/start coordinates. It is assumed that the reference has been already set via the SetupRef method. The database molecule has been set with Setup.