Chem.rdchem.Conformer

Package Chem :: Module rdchem :: Class Conformer |
[hide private]
[frames] | no frames]

# Class Conformer

     object --+
              |
    ??.instance --+
                  |
                 Conformer

    The class to store 2D or 3D conformation of a molecule

Instance Methods | [hide private]
GetAtomPosition(...) GetAtomPosition( (Conformer)arg1, (int)arg2) -> Point3D :... |
GetId(...) GetId( (Conformer)arg1) -> int :... |
GetNumAtoms(...) GetNumAtoms( (Conformer)arg1) -> int :... |
GetOwningMol(...) GetOwningMol( (Conformer)arg1) -> Mol :... |
Is3D(...) Is3D( (Conformer)arg1) -> bool :... |
Set3D(...) Set3D( (Conformer)arg1, (bool)arg2) -> None :... |
SetAtomPosition(...) SetAtomPosition( (Conformer)arg1, (int)arg2, (AtomPairsParameters)arg3) -> None :... |
SetId(...) SetId( (Conformer)arg1, (int)arg2) -> None :... |
__init__(...) __init__( (object)arg1) -> None :... |
__reduce__(...) helper for pickle |
Inherited from `unreachable.instance`: `__new__` Inherited from `object`: `__delattr__`, `__getattribute__`, `__hash__`, `__reduce_ex__`, `__repr__`, `__setattr__`, `__str__`

Class Variables | [hide private]
| __instance_size__ = `16`

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

Method Details | [hide private]

### GetAtomPosition(...) |
    GetAtomPosition( (Conformer)arg1, (int)arg2) -> Point3D :
        Get the posistion of an atom

        C++ signature :
            RDGeom::Point3D GetAtomPosition(RDKit::Conformer const*,unsigned int)

### GetId(...) |
    GetId( (Conformer)arg1) -> int :
        Get the ID of the conformer

        C++ signature :
            unsigned int GetId(RDKit::Conformer {lvalue})

### GetNumAtoms(...) |
    GetNumAtoms( (Conformer)arg1) -> int :
        Get the number of atoms in the conformer

        C++ signature :
            unsigned int GetNumAtoms(RDKit::Conformer {lvalue})

### GetOwningMol(...) |
    GetOwningMol( (Conformer)arg1) -> Mol :
        Get the owning molecule

        C++ signature :
            RDKit::ROMol {lvalue} GetOwningMol(RDKit::Conformer {lvalue})

### Is3D(...) |
    Is3D( (Conformer)arg1) -> bool :
        returns the 3D flag of the conformer

        C++ signature :
            bool Is3D(RDKit::Conformer {lvalue})

### Set3D(...) |
    Set3D( (Conformer)arg1, (bool)arg2) -> None :
        Set the 3D flag of the conformer

        C++ signature :
            void Set3D(RDKit::Conformer {lvalue},bool)

### SetAtomPosition(...) |
    SetAtomPosition( (Conformer)arg1, (int)arg2, (AtomPairsParameters)arg3) -> None :
        Set the position of the specified atom

        C++ signature :
            void SetAtomPosition(RDKit::Conformer*,unsigned int,boost::python::api::object)

    SetAtomPosition( (Conformer)arg1, (int)arg2, (Point3D)arg3) -> None :
        Set the position of the specified atom

        C++ signature :
            void SetAtomPosition(RDKit::Conformer {lvalue},unsigned int,RDGeom::Point3D)

### SetId(...) |
    SetId( (Conformer)arg1, (int)arg2) -> None :
        Set the ID of the conformer

        C++ signature :
            void SetId(RDKit::Conformer {lvalue},unsigned int)

### __init__(...) (Constructor) |
    __init__( (object)arg1) -> None :

        C++ signature :
            void __init__(_object*)

    __init__( (object)arg1, (int)arg2) -> None :
        Constructor with the number of atoms specified

        C++ signature :
            void __init__(_object*,unsigned int)
Overrides: object.__init__

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