OESuperposeOptions

Attention

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

class OESuperposeOptions

This class represents OESuperposeOptions that sets the optional parameters for structural superposition using the OESuperpose class.

See also

Code Example

Constructors

OESuperposeOptions(method: int) -> OESuperposeOptions

Default constructor.

OESuperposeOptions(arg2: OESuperposeOptions) -> OESuperposeOptions

Copy constructor.

GetMethod

GetMethod() -> int

Returns the type of superposition to be performed. Types are given from the constants given in OESuperposeMethod. The default type is Default.

SetMethod

SetMethod(value: int) -> bool

Sets the type of superposition to be performed. Types are taken from the constants given in OESuperposeMethod.

GetUseConstraints

GetUseConstraints() -> bool

Returns whether or not ligand or site-residue constraints should be used to validate the superposition.

See also

SetUseConstraints

SetUseConstraints(value: bool) -> bool

Sets whether or not ligand or site-residue constraints should be used to validate the superposition.

See also

GetValidRMSD

GetValidRMSD() -> float

Returns the RMSD threshold for validating the superposition of the reference and fit molecules. OESuperposeResults.IsValid returns false if the RMSD of the superposed molecules exceeds this threshold. The default value is 10.0 Angstroms for sequence-based methods and -1.0 for shape-based methods (RMSD calculation is only applicable to sequence-based methods).

See also

SetValidRMSD

SetValidRMSD(value: float) -> bool

Sets the RMSD threshold for validating the superposition of the reference and fit molecules.

Warning

RMSD calculation is only applicable to sequence-based methods. Please avoid using this function when running shape-based superposition.

See also

GetValidTanimoto

GetValidTanimoto() -> float

Returns the Tanimoto threshold for validating the superposition of the reference and fit molecules. OESuperposeResults.IsValid returns false if the Tanimoto of the superposed molecules is smaller than this threshold. The default value is 0.0 for shape-based methods and -1.0 for sequence-based methods (Tanimoto calculation is only applicable to shape-based methods).

See also

SetValidTanimoto

SetValidTanimoto(value: float) -> bool

Sets the Tanimoto threshold for validating the superposition of the reference and fit molecules.

Warning

Tanimoto calculation is only applicable to shape-based methods. Please avoid using this function when running sequence-based superposition.

See also

GetValidSeqScore

GetValidSeqScore() -> int

Returns the sequence alignment score threshold for validating the superposition of the reference and fit molecules. OESuperposeResults.IsValid returns false if the sequence alignment score of the superposed molecules is smaller than this threshold. The default value is 200 for sequence-based methods and -1000 for shape-based methods (sequence alignment score is only applicable to sequence-based methods).

See also

SetValidSeqScore

SetValidSeqScore(value: int) -> bool

Sets the sequence alignment score threshold for validating the superposition of the reference and fit molecules.

Warning

sequence alignment score is only applicable to sequence-based methods. Please avoid using this function when running shape-based superposition.

See also

GetUseSeqScoreChainMatching

GetUseSeqScoreChainMatching() -> bool

Returns whether or not combined sequence alignment score should be used to match chains for multi-chain complexes.

See also

SetUseSeqScoreChainMatching

SetUseSeqScoreChainMatching(value: bool) -> bool

Sets whether or not combined sequence alignment score should be used to match chains for multi-chain complexes.

See also