OEPocket

Attention

PRELIMINARY-IMAGE 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.

See also