OESmirnoffComplex

Attention

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

class OESmirnoffComplex : public OEComplexFF

The OESmirnoffComplex provides a predefined interface to use OESmirnoff 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

OESmirnoffComplex(const OEMolSmirnoff::OESmirnoffParams& params = OEMolSmirnoff::OESmirnoffParams(),
                  const OEMolPotential::OENonBondIntcsOptions& opts = OEMolPotential::OENonBondIntcsOptions())
OESmirnoffComplex(const OESmirnoffComplex&)

Default and copy constructors.