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();
Default constructor.
OESuperposeResults(const OESuperposeResults& rhs);
Copy constructor.
OESuperposeResults(OESuperposeResults&&);
Move constructor.
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
OESuperposeResults.IsValid
method
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.
See also
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.
See also
OETrans
class
GetTransform¶
OEChem::OETrans& GetTransform() const
Returns the OETrans
object that stores the rotation matrix and translation vector from the superposition.
See also
OETrans
classOESuperposeResults.Transform
method
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
.
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.
See also
GetFitChains¶
const std::vector<std::string>& GetFitChains() const
Returns 1-letter code of all names of fit protein chains.
See also