OEOverlapFuncBase

class OEOverlapFuncBase : public OEMolPotential::OEMolFunc1

The OEOverlapFuncBase is an abstract base class. This class defines an interface for static overlap calculation between a reference object and a fit molecule. The OEOverlapFuncBase extends the OEMolFunc1 class to allow setting up a reference object (which could be a molecule, grid or a shape query) and the underlying functions defining interactions based on shape or color overlaps.

The following methods are publicly inherited from OEFunc0:

• operator()

• GetFComponents

• NumVar

The following methods are publicly inherited from OEFunc1:

• operator()

The following methods are publicly inherited from OEMolFunc:

• GetInteractions

• Setup

The OEOverlapFuncBase class defines the following public methods:

• Overlap

• SetupFlex

• SetupRef

The following classes derive from this class:

• OEAnalyticColorFunc

• OEAnalyticShapeFunc

• OEColorFunc

• OEExactColorFunc

• OEExactShapeFunc

• OEGridColorFunc

• OEGridShapeFunc

• OEOverlapFunc

• OEShapeFunc

Overlap

Overlap(argCoords: OEDoubleArray, argResults: OEOverlapResults) -> bool
Overlap(argFitMol: Union[OEGraphMol,OEMol,OEQMol],
        argResults: OEOverlapResults) -> bool

These methods calculate the overlap between the reference object and the fit molecule. The reference object 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.

SetupFlex

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

This method is a substitute for the Setup method to setup the fit molecule. This method should be called instead of the Setup, when the fit molecule is expected to be flexible and that the shape of the molecule is expected to change.

SetupRef

SetupRef(argRefMol: Union[OEGraphMol,OEMol,OEQMol]) -> bool
SetupRef(argRefGrid: OEScalarGrid) -> bool
SetupRef(argQuery: OEShapeQuery) -> bool

These method defines the interface for setting up the reference system for the OEOverlapFuncBase derived instance with a molecule, grid or a shape query.