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.

See also

• Shape from Hermite Representation section

• OEHermite class

• OEHermiteOptions class

• Shape from Hermite expansion examples

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 following methods are publicly inherited from OEOverlapFuncBase:

• Overlap

• SetupRef

The following methods are publicly inherited from OEShapeFunc:

• GetShapeOptions

The OEHermiteShapeFunc class defines the following public methods:

• GetFitHermiteOptions

• GetRefHermiteOptions

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.