OEHermiteShapeFunc

class OESHAPE_API OEHermiteShapeFunc : public OEShapeFunc

This class is derived from OEShapeFunc and is used to approximate Tanimoto shape-similarity coefficient based on Hermite representation of molecules.

The following methods are publicly inherited from OEFunc0:
The following methods are publicly inherited from OEFunc1:
The following methods are publicly inherited from OEMolFunc:
The following methods are publicly inherited from OEOverlapFuncBase:
The following methods are publicly inherited from OEShapeFunc:
The OEGridShapeFunc class defines the following public methods:

Constructors

OEHermiteShapeFunc(const OEHermiteShapeFunc &)
OEHermiteShapeFunc(const OEShapeOptions &argOptions=OEShapeOptions())
OEHermiteShapeFunc(const OEHermiteOptions &HermOptRef,
                   const OEHermiteOptions &HermOptFit)
OEHermiteShapeFunc(const OEShapeOptions &argOptions,
                   const OEHermiteOptions &HermOptRef,
                   const OEHermiteOptions &HermOptFit)

The four constructors are in the respective order: a standard copy constructor, a constructor that inputs a OEShapeOptions object, a constructor that inputs two OEHermiteOptions objects, one for reference and one for fit molecules, and finally a constructor that inputs OEShapeOptions object along with two OEHermiteOptions objects, one for reference and one for fit molecules.

operator=

OEHermiteShapeFunc &operator=(const OEHermiteShapeFunc &)

The assignment operator.

GetFitHermiteOptions

const OEHermiteOptions &GetFitHermiteOptions() const

This method returns OEHermiteOptions class currently being used for the fit molecule.

GetRefHermiteOptions

const OEHermiteOptions &GetRefHermiteOptions() const

This method returns OEHermiteOptions class currently being used for the reference molecule.