OEShapeQueryBase

class OEShapeQueryBase : public OEBase

The OEShapeQueryBase is an abstract base class. This class defines an interface for creating a shape query, useful for defining a reference system for shape/color overlap calculations.

The following methods are publicly inherited from OEBase:

The OEShapeQueryBase class defines the following public methods:

GetAtomStrength
GetColorForceField
GetColorGaussians
GetCompositeMolecule
GetMolecule
GetShapeGaussians
GetShapeGrid
GetTitle
HasColor
HasMolecule
HasShape
HasShapeGrid
IsEmpty
SetTitle

The following classes derive from this class:

OEShapeQuery

GetAtomStrength

GetAtomStrength(arg2: OEAtomBase) -> int

Returns the strength of the specified atom. The default strength of any atom that is part of the molecule within the query is 1.

GetColorForceField

GetColorForceField() -> OEColorForceField

Returns a pointer to the color force field associated with this query.

GetColorGaussians

GetColorGaussians() -> Iterable[OEGaussianBase]

Returns an iterator over the color gaussians currently contained in this query.

GetCompositeMolecule

GetCompositeMolecule(mol: Union[OEGraphMol,OEMol,OEQMol]) -> bool

This method is useful in extracting the molecule contained in the query with atom strengths explicitly taken care of. Atoms with strength larger than 1 are explicitly represented by multiple atoms in the composite molecule.

GetMolecule

GetMolecule() -> OEGraphMol

Returns the molecule currently contained in this query. In contrast to the GetCompositeMolecule method, this method returns the molecule as is.

GetShapeGaussians

GetShapeGaussians() -> Iterable[OEGaussianBase]

Returns an iterator over the shape gaussians currently contained in this query.

GetShapeGrid

GetShapeGrid() -> OEScalarGrid

Returns the shape grid currently contained in this query.

GetTitle

GetTitle() -> str

Returns the title of the query.

HasColor

HasColor() -> bool

Returns True if the query currently contains any color atoms or color gaussians.

HasMolecule

HasMolecule() -> bool

Returns True if the query currently contains any molecule.

HasShape

HasShape() -> bool

Returns True if the query currently contains any molecule, shape grid, or shape gaussians.

HasShapeGrid

HasShapeGrid() -> bool

Returns True if the query currently contains any shape grid.

IsEmpty

IsEmpty() -> bool

Returns True if the query currently contains no shape or color.

SetTitle

SetTitle(argTitle: str) -> bool

Sets the title of the query.