OEShapeQuery

class OEShapeQuery : public OEShapeQueryBase

The OEShapeQuery class defines an interface for creating a shape query, which is useful for defining a reference system for shape and color overlap calculations.

The following methods are publicly inherited from OEBase:

The following methods are publicly inherited from OEShapeQueryBase:

The OEShapeQuery class defines the following public methods:

AddColorGaussian
AddColorGaussians
AddShapeGaussian
AddShapeGaussians
Clear
ClearColorGaussians
ClearMolecule
ClearShapeGaussians
ClearShapeGrid
DeleteColorGaussian
DeleteShapeGaussian
SetAtomStrength
SetMolecule
SetShapeGrid

Constructors

OEShapeQuery(argOptions: OEShapeQueryOptions = OEShapeQueryOptions()) -> OEShapeQuery
OEShapeQuery(arg2: OEShapeQuery) -> OEShapeQuery
OEShapeQuery(arg2: OEShapeQueryBase) -> OEShapeQuery

Default and copy constructors.

Assignment operator.

AddColorGaussian

AddColorGaussian(c: OEGaussianBase) -> None

Adds the specified color Gaussian to the query.

AddColorGaussians

AddColorGaussians(grid: OEScalarGrid, colorType: int) -> int
AddColorGaussians(grid: OEScalarGrid, colorType: int,
                  relativeGridContourVal: float) -> int

Adds Gaussians of the specified color type to the query, based on the input grid. Gaussians are placed to reproduce the shape of the input grid. The optional argument relGridContour refers to the grid values relative to the maximum, below which a Gaussian should not be placed.

AddShapeGaussian

AddShapeGaussian(gauss: OEGaussianBase) -> None

Adds the specified shape Gaussian to the query.

AddShapeGaussians

AddShapeGaussians(grid: OEScalarGrid) -> int

Adds shape Gaussians to the query, based on the input grid. Gaussians are placed to reproduce the shape of the input grid. The optional argument options refers to the options class that controls the grid to Gaussian algorithm.

Clear

void Clear()

Removes all the current contents from the query.

ClearColorGaussians

ClearColorGaussians() -> None

Removes all the color Gaussians from the query.

ClearMolecule

ClearMolecule() -> None

Removes the molecule from the query.

ClearShapeGaussians

ClearShapeGaussians() -> None

Removes all the shape Gaussians from the query.

ClearShapeGrid

ClearShapeGrid() -> None

Removes the shape grid from the query.

DeleteColorGaussian

DeleteColorGaussian(c: OEGaussianBase) -> bool

Removes the specified color Gaussian from the query.

DeleteShapeGaussian

DeleteShapeGaussian(gauss: OEGaussianBase) -> bool

Removes the specified shape Gaussian from the query.

SetAtomStrength

SetAtomStrength(atom: OEAtomBase, strength: int) -> bool

Sets the strength of the specified atom. A strength of larger than 1 means that the atom should be represented by multiple atoms at the same location. The atom must be a part of the molecule contained in the query and may not be a color atom. The method returns False if the strength cannot be set.

SetMolecule

SetMolecule(arg2: Union[OEGraphMol,OEMol,OEQMol]) -> None

Adds the specified molecule to the query.

SetShapeGrid

SetShapeGrid(g: OEScalarGrid) -> None

Adds the specified shape grid to the query.