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

OEEonPBFunc is a class that computes electrostatic potential similarity. It defines the following public methods:

Overlap

The link to the parent method shows public methods that are inherited from 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.