OESecondaryStructureSuperposition

Warning

This is a deprecated API. Please use OESuperpose class instead.

Attention

This API 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(refMol: Union[OEGraphMol,OEMol,OEQMol],
                                  fitMol: Union[OEGraphMol,OEMol,OEQMol],
                                  argOpts: OESuperpositionOptions = OESuperpositionOptions()) -> OESecondaryStructureSuperposition

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(rhs: OESecondaryStructureSuperposition) -> OESecondaryStructureSuperposition

Copy constructor.

operator bool

IsValid() -> bool

Returns whether the OESecondaryStructureSuperposition object is valid.

GetFitChains

GetFitChains() -> OEStringVector

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

GetRefChains

GetRefChains() -> OEStringVector

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

GetRotMatrix

GetRotMatrix(rmat: OEDoubleArray)

Returns by reference the rotation matrix of the superposition.

GetTanimoto

GetTanimoto() -> float

Returns the Tanimoto score for the structural superposition.

GetTranslation

GetTranslation(trans: OEDoubleArray)

Returns by reference the translation vector of the superposition.

Transform

Transform(mol: Union[OEGraphMol,OEMol,OEQMol]) -> None

Transforms the input molecule using the stored rotation matrix and translation vector from the superposition.