OEPocket¶

Attention

This is a preliminary API until Spring 2021 and may be improved based on user feedback. It is currently available in C++ and Python.

class OEPocket


This class stores the pockets resulting from running OEFindPockets function.

Constructors¶

OEPocket(const OESpicoli::OESurface& surf, OEChem::OEMolBase& mol);
OEPocket(const OEPocket &)


Default and copy constructor that constructs a OEPocket object.

operator=¶

OEPocket& operator=(const OEPocket &)


Assignment operator.

GetSurfaceArea¶

double GetSurfaceArea() const


Returns the surface area for the pocket surface.

GetLocalDensity¶

double GetLocalDensity() const


Returns the local density score for the pocket. A score > 50 is considered high quality.

GetPocketPredicate¶

const OESystem::OEUnaryPredicate<OEChem::OEAtomBase>& GetPocketPredicate() const


Returns an atom predicate for the pocket. The pocket is residue based and can therefore be transferred to structures in the same target.

GetPocketSurface¶

const OESpicoli::OESurface& GetPocketSurface() const;
OESpicoli::OESurface& GetPocketSurface();


Returns a reference to the surface of the pocket.

GetAtoms¶

OESystem::OEIterBase<OEChem::OEAtomBase>* GetAtoms()


Returns an iterator of the atoms making up the pocket surface.

GetResidues¶

OESystem::OEIterBase<OEChem::OEResidue>* GetResidues();


Returns an iterator of the OEResidues making up the pocket.