OESuperpositionOptions

Attention

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

class OESuperpositionOptions

This class represents OESuperpositionOptions that sets the optional parameters for structural superposition using the OEStructuralSuperposition class.

See also

Constructors

OESuperpositionOptions() -> OESuperpositionOptions

Default constructor.

OESuperpositionOptions(rhs: OESuperpositionOptions) -> OESuperpositionOptions

Copy constructor.

AddSiteResidue

AddSiteResidue(argSiteResidue: str) -> None

Add a single site residue for OESuperpositionType_Site -based superpositions based on a site-specific string that takes the form: <residue name>:<residue number>:<insertion code>:<chain id>.

See also

ClearLigandConstraints

ClearLigandConstraints() -> None

Clear the stored ligand constraints, if they exist.

See also

ClearSiteResidues

ClearSiteResidues() -> None

Remove any existing site residues from the OESuperpositionOptions object that would be used in the OESuperpositionType_Site -based superposition calculations.

See also

GetDist

GetDist() -> float

Get the cutoff distance used in the nearest neighbors calculation for the site residue constraints (default = 5.0 Angstroms) for OESuperpositionType_Site -based superpositions.

GetLigandConstraints

GetLigandConstraints(refLig: Union[OEGraphMol,OEMol,OEQMol],
                     fitLig: Union[OEGraphMol,OEMol,OEQMol]) -> None

Returns by reference the reference and fit ligand constraints that are stored.

See also

GetSiteResidues

GetSiteResidues() -> OEStringVector

Get the site residues used in the OESuperpositionType_Site -based calculation.

GetSuperpositionType

GetSuperpositionType() -> int

Get the type of superposition to be performed. Types are given from the constants given in OESuperpositionType. The default type is OESuperpositionType_Default.

HasLigandConstraints

HasLigandConstraints() -> bool

Returns whether or not ligand constraints have been set.

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SetDist

SetDist(argDist: float) -> None

Set the cutoff distance used in the nearest neighbors calculation for the site residue constraints for OESuperpositionType_Site -based superpositions.

SetLigandConstraints

SetLigandConstraints(refLig: Union[OEGraphMol,OEMol,OEQMol],
                     fitLig: Union[OEGraphMol,OEMol,OEQMol]) -> None

Sets the ligand constraints that will be used for the superposition.

See also

SetSiteResidues

SetSiteResidues(argSiteResidues: OEStringVector) -> None

Set all site residues at once for OESuperpositionType_Site -based superpositions using a string vector, where each string takes the form <residue name>:<residue number>:<insertion code>:<chain id>.

See also

SetSuperpositionType

SetSuperpositionType(type: int) -> bool

Set the type of superposition to be performed. Types are taken from the constants given in OESuperpositionType.