OEEonPBFunc

Attention

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

class OEEonPBFunc : public OEMolPotential::OEMolFunc0

This class enables computation of electrostatic potential similarity.

The OEEonPBFunc defines the following public methods:

Overlap

Public methods inherited from the parent class can be found in the OEMolPotential::OEMolFunc0.

Constructors

Default, copy constructors:

OEEonPBFunc(const OEEonPBOptions& opts = OEEonPBOptions());
OEEonPBFunc(const OEEonPBFunc&);

Destructor

~OEEonPBFunc();

operator=

OEEonPBFunc& operator=(const OEEonPBFunc&);

Assignment operator.

Overlap

bool Overlap(const double* coords, OEEonPBResults& results);
bool Overlap(const OEChem::OEMolBase &fitMol, OEEonPBResults& results);

These methods compute Poisson–Boltzmann (PB) potential overlap between reference and fit molecules. The first one assumes that the fit molecule has already been set up using Setup method. The second one directly inputs the fit molecule and does this setup internally.