Package rdkit :: Package Chem :: Module rdchem :: Class Conformer
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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 : Get the posistion of an atom
 
GetId(...)
GetId( (Conformer)arg1) -> int : Get the ID of the conformer
 
GetNumAtoms(...)
GetNumAtoms( (Conformer)arg1) -> int : Get the number of atoms in the conformer
 
GetOwningMol(...)
GetOwningMol( (Conformer)arg1) -> Mol : Get the owning molecule
 
GetPositions(...)
GetPositions( (Conformer)arg1) -> object : Get positions of all the atoms
 
Is3D(...)
Is3D( (Conformer)arg1) -> bool : returns the 3D flag of the conformer
 
Set3D(...)
Set3D( (Conformer)arg1, (bool)arg2) -> None : Set the 3D flag of the conformer
 
SetAtomPosition(...)
SetAtomPosition( (Conformer)arg1, (int)arg2, (AtomPairsParameters)arg3) -> None : Set the position of the specified atom
 
SetId(...)
SetId( (Conformer)arg1, (int)arg2) -> None : Set the ID of the conformer
 
__init__(...)
__init__( (object)arg1) -> None :
 
__reduce__(...)
helper for pickle

Inherited from unreachable.instance: __new__

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Class Variables [hide private]
  __instance_size__ = 32
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})

GetPositions(...)

 

GetPositions( (Conformer)arg1) -> object :
    Get positions of all the atoms
    

    C++ signature :
        _object* GetPositions(RDKit::Conformer const*)

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)

__init__( (object)arg1, (Conformer)arg2) -> None :

    C++ signature :
        void __init__(_object*,RDKit::Conformer)

Overrides: object.__init__

__reduce__(...)

 
helper for pickle

Overrides: object.__reduce__
(inherited documentation)