OEGridChargeFunc

Attention

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

This class calculates charge density overlap using a Gaussian charge grid for the reference molecule and interpolating fit molecule atom charge overlaps.

The OEGridChargeFunc class defines the following public methods:

Constructor

SetupRef

CreateCopy

Public methods from OEChargeFunc are also available.

Constructor
OEGridChargeFunc() -> OEGridChargeFunc
OEGridChargeFunc(argFunc: OEGridChargeFunc) -> OEGridChargeFunc
Default and copy constructors.
SetupRef
SetupRef(argRefMol: Union[OEGraphMol,OEMol,OEQMol]) -> bool
Overrides OEChargeFunc.SetupRef to set up the Gaussian charge grid for the reference molecule. The molecule must have 3D coordinates and partial charges assigned.
CreateCopy
CreateCopy() -> OEGridChargeFunc
Creates and returns a deep copy of this object.