OESecondaryStructureSuperposition¶
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.
See also
- OESuperpositionOptions class
- OEStructuralSuperposition class
Code Example
- spruce_examples_secondarystructuresuperposition example
Constructors¶
OESecondaryStructureSuperposition(const OEChem::OEMolBase &refMol,
const OEChem::OEMolBase &fitMol,
const OESuperpositionOptions& argOpts = OESuperpositionOptions())
Constructor that superimposes the fitMol to the refMol by using a shape-based alignment to the secondary structure elements. If no OESuperpositionOptions are passed in as argOpts, then the default behavior of using a superposition to all globally matched atoms will be used.
OESecondaryStructureSuperposition(const OESecondaryStructureSuperposition &rhs)
Copy constructor.
operator=¶
OESecondaryStructureSuperposition &
operator=(const OESecondaryStructureSuperposition &rhs)
Assignment operator.
operator bool¶
operator bool() const
Returns whether the OESecondaryStructureSuperposition object is valid.
GetFitChains¶
std::vector<std::string> GetFitChains() const
Returns 1-letter code of all names of fit protein chains.
See also
GetRefChains¶
std::vector<std::string> GetRefChains() const
Returns 1-letter code of all names of reference protein chains.
See also
GetRotMatrix¶
bool GetRotMatrix(double *rmat) const
Returns by reference the rotation matrix of the superposition.
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.
Transform¶
void Transform(OEChem::OEMolBase& mol)
Transforms the input molecule using the stored rotation matrix and translation vector from the superposition.