rdkit.Chem.rdMolAlign.O3A

Package rdkit :: Package Chem :: Module rdMolAlign :: Class O3A |
[hide private]
[frames] | no frames]

# 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__(...) helper for pickle |
Inherited from `unreachable.instance`: `__new__` Inherited from `object`: `__delattr__`, `__format__`, `__getattribute__`, `__hash__`, `__reduce_ex__`, `__repr__`, `__setattr__`, `__sizeof__`, `__str__`, `__subclasshook__`

Properties | [hide private]
Inherited from `object`: `__class__`

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__(...) |
    helper for pickle
Overrides: object.__reduce__ (inherited documentation)