OEPocket

Attention

This API is currently available in C++ and Python.

class OEPocket

This class stores the pockets resulting from running OEFindPockets function.

Constructors

OEPocket(rhs: OEPocket) -> OEPocket
OEPocket(arg2: OEPocket) -> OEPocket
OEPocket(surf: OESurface, mol: Union[OEGraphMol,OEMol,OEQMol]) -> OEPocket

Default and copy constructor that constructs a OEPocket object.

GetSurfaceArea

GetSurfaceArea() -> float

Returns the surface area for the pocket surface.

GetLocalDensity

GetLocalDensity() -> float

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

GetPocketPredicate

GetPocketPredicate() -> OEUnaryAtomPred

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

GetPocketSurface

GetPocketSurface() -> OESurface

Returns a reference to the surface of the pocket.

GetAtoms

GetAtoms() -> OEAtomIter

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

GetResidues

GetResidues() -> OEResidueIter

Returns an iterator of the OEResidues making up the pocket.

See also