OEMMFFComplex

Attention

This API is currently available in C++ and Python.

class OEMMFFComplex : public OEComplexFF

The OEMMFFComplex provides a predefined interface to use OEMMFF for all interactions in a protein-ligand complex.

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:

• Clear

• ClearPredicates

• GetInteractions

• Setup

The following methods are publicly inherited from OEComplexFF:

• AdaptHostCoords

• GetVar

• Set

• SetHostFlex

• SetNonBondCutoff

• SetupHost

Constructors

OEMMFFComplex(const OEMolMMFF::OEMMFFParams& params = OEMolMMFF::OEMMFFParams(),
              const OEMolPotential::OENonBondIntcsOptions& opts = OEMolPotential::OENonBondIntcsOptions())
OEMMFFComplex(const OEMMFFComplex&)

Default and copy constructors.