OESuperposeResults

Attention

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

class OESuperposeResults

This class stores superposition results generated by OESuperpose.

See also

Code Example

Constructors

OESuperposeResults();

Default constructor.

OESuperposeResults(const OESuperposeResults& rhs);

Copy constructor.

OESuperposeResults(OESuperposeResults&&);

Move constructor.

operator=

OESuperposeResults& operator=(const OESuperposeResults& rhs);

Assignment operator.

operator bool

operator bool() const

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

See also

IsValid

bool IsValid() const

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.

Transform

bool Transform(OEChem::OEMolBase& mol) const;
bool Transform(OEBio::OEDesignUnit& du) const;

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.

GetTransform

OEChem::OETrans& GetTransform() const

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

GetRotMatrix

bool GetRotMatrix(double *rmat) const;

Returns by reference the rotation matrix of the superposition.

GetTranslation

bool GetTranslation(double *trans) const;

Returns by reference the translation vector of the superposition.

HasRMSD

bool HasRMSD() const

Returns whether RMSD was calculated for the superposed molecules. RMSD is only applicable to sequence-based methods, such as OESuperposeMethod_Global, OESuperposeMethod_Site, OESuperposeMethod_DDM, and OESuperposeMethod_Weighted.

HasTanimoto

bool HasTanimoto() const

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

HasSeqScore

bool HasSeqScore() const

Returns whether sequence alignment score was calculated for the superposed molecules. sequence alignment score is only applicable to sequence-based methods, such as OESuperposeMethod_Global, OESuperposeMethod_Site, OESuperposeMethod_DDM, and OESuperposeMethod_Weighted.

GetRMSD

double GetRMSD() const

Returns the RMSD of the structural superposition.

GetTanimoto

double GetTanimoto() const

Returns the Tanimoto of the structural superposition.

GetSeqScore

double GetSeqScore() const

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

const std::vector<std::string>& GetRefChains() const

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

GetFitChains

const std::vector<std::string>& GetFitChains() const

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