Package rdkit :: Package Chem :: Module rdMolAlign :: Class O3A

class O3A

 object --+    
          |    
??.instance --+
              |
             O3A

Open3DALIGN object

Instance Methods

[hide private]

Align(...)
Align( (O3A)self) -> float : aligns probe molecule onto reference molecule

Matches(...)
Matches( (O3A)self) -> list : returns the AtomMap as found by Open3DALIGN

Score(...)
Score( (O3A)self) -> float : returns the O3AScore of the alignment

Trans(...)
Trans( (O3A)self) -> object : returns the transformation which aligns probe molecule onto reference molecule

Weights(...)
Weights( (O3A)self) -> list : returns the weight vector as found by Open3DALIGN

__init__(...)
Raises an exception...

__reduce__(...)

Inherited from unreachable.instance: __new__

Method Details

[hide private]

Align(...)


Align( (O3A)self) -> float :
    aligns probe molecule onto reference molecule

    C++ signature :
        double Align(RDKit::MolAlign::PyO3A {lvalue})

Matches(...)


Matches( (O3A)self) -> list :
    returns the AtomMap as found by Open3DALIGN

    C++ signature :
        boost::python::list Matches(RDKit::MolAlign::PyO3A {lvalue})

Score(...)


Score( (O3A)self) -> float :
    returns the O3AScore of the alignment

    C++ signature :
        double Score(RDKit::MolAlign::PyO3A {lvalue})

Trans(...)


Trans( (O3A)self) -> object :
    returns the transformation which aligns probe molecule onto reference molecule

    C++ signature :
        _object* Trans(RDKit::MolAlign::PyO3A {lvalue})

Weights(...)


Weights( (O3A)self) -> list :
    returns the weight vector as found by Open3DALIGN

    C++ signature :
        boost::python::list Weights(RDKit::MolAlign::PyO3A {lvalue})

init(...)
(Constructor)

Raises an exception
This class cannot be instantiated from Python

Overrides: object.__init__

reduce(...)

Overrides: object.__reduce__: (inherited documentation)