OESecondaryStructureSuperposition¶

Attention

This is a preliminary API until 2018.Oct and may be improved based on user feedback. It is currently available in C++ and Python.

class OESecondaryStructureSuperposition


This class represents OESecondaryStructureSuperposition that performs a structural superposition on fit protein to a reference using a shape-based alignment of the secondary structure elements.

Constructors¶

OESecondaryStructureSuperposition(const OESecondaryStructureSuperposition &rhs)


Copy constructor.

OESecondaryStructureSuperposition(const OEChem::OEMolBase &refMol,
const OEChem::OEMolBase &fitMol)


Constructor that superimposes the fitMol to the refMol by using a shape-based alignment to the secondary structure elements.

operator=¶

OESecondaryStructureSuperposition &
operator=(const OESecondaryStructureSuperposition &rhs)


Assignment operator.

GetFitChains¶

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


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

GetRefChains¶

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


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

GetRotMatrix¶

bool GetRotMatrix(double *rmat) const


Returns by reference the rotation matrix of the superposition. This function will return true if the rotation matrix is valid, and false otherwise.

GetTanimoto¶

double GetTanimoto() const


Returns the tanimoto score for the structural superposition.

GetTranslation¶

bool GetTranslation(double *trans) const


Returns by reference the translation vector of the superposition. This function will return true if the translation vector is valid, and false otherwise.