OESuperposeResults

Attention

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

class OESuperposeResults

This class stores superposition results generated by OESuperpose.

See also

• OESuperpose class

Code Example

• Calculating superposition example

Constructors

OESuperposeResults() -> OESuperposeResults

Default constructor.

OESuperposeResults(rhs: OESuperposeResults) -> OESuperposeResults
OESuperposeResults(arg2: OESuperposeResults) -> OESuperposeResults

Copy constructor.

Move constructor.

operator bool

IsValid() -> bool

Returns true if the superposition is valid and false if not, which can be also obtained by calling IsValid.

See also

• IsValid method

IsValid

IsValid() -> bool

Returns true if the superposition is valid and false if not. The superposition is valid if the scores (RMSD, Tanimoto, and sequence alignment score) satisfy the thresholds set in the OESuperposeOptions class.

See also

• GetValidRMSD method

• GetValidTanimoto method

• GetValidSeqScore method

Transform

Transform(mol: Union[OEGraphMol,OEMol,OEQMol]) -> bool
Transform(du: OEDesignUnit) -> bool

Returns true and transforms the input molecule using the stored transform from the superposition if they are valid. Otherwise, the function does nothing and returns false.

See also

• OETrans class

• GetTransform method

GetTransform

GetTransform() -> OETrans

Returns the OETrans object that stores the rotation matrix and translation vector from the superposition.

See also

• OETrans class

• Transform method

• GetRotMatrix method

• GetTranslation method

GetRotMatrix

GetRotMatrix(rmat: OEDoubleArray) -> bool

Returns by reference the rotation matrix of the superposition.

GetTranslation

GetTranslation(trans: OEDoubleArray) -> bool

Returns by reference the translation vector of the superposition.

HasRMSD

HasRMSD() -> bool

Returns whether RMSD was calculated for the superposed molecules. RMSD is only applicable to sequence-based methods, such as Global, Site, DDM, and Weighted.

HasTanimoto

HasTanimoto() -> bool

Returns whether Tanimoto was calculated for the superposed molecules. Tanimoto is only applicable to shape-based methods, such as SSE.

HasSeqScore

HasSeqScore() -> bool

Returns whether sequence alignment score was calculated for the superposed molecules. sequence alignment score is only applicable to sequence-based methods, such as Global, Site, DDM, and Weighted.

GetRMSD

GetRMSD() -> float

Returns the RMSD of the structural superposition.

GetTanimoto

GetTanimoto() -> float

Returns the Tanimoto of the structural superposition.

GetSeqScore

GetSeqScore() -> int

Returns the sequence alignment score of the structural superposition. The score is calculated by summing the similarity scores of matched residues and gap penalties.

GetRefChains

GetRefChains() -> OEStringVector

Returns 1-letter code of all names of reference protein chains.

See also

• GetFitChains method

GetFitChains

GetFitChains() -> OEStringVector

Returns 1-letter code of all names of fit protein chains.

See also

• GetRefChains method