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(...)
Get the posistion of an atom...
 
GetId(...)
Get the ID of the conformer...
 
GetNumAtoms(...)
Get the number of atoms in the conformer...
 
GetOwningMol(...)
Get the owning molecule...
 
Is3D(...)
returns the 3D flag of the conformer...
 
Set3D(...)
Set the 3D flag of the conformer...
 
SetAtomPosition(...)
Set the position of the specified atom...
 
SetId(...)
Set the ID of the conformer...
 
__init__(...)
C++ signature:...

Inherited from unreachable.instance: __new__

Inherited from object: __delattr__, __getattribute__, __hash__, __reduce__, __reduce_ex__, __repr__, __setattr__, __str__

Class Variables [hide private]
  __instance_size__ = 16
Properties [hide private]

Inherited from object: __class__

Method Details [hide private]

GetAtomPosition(...)

 
Get the posistion of an atom

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

GetId(...)

 
Get the ID of the conformer
C++ signature:
    GetId(RDKit::Conformer {lvalue}) -> unsigned int

GetNumAtoms(...)

 
Get the number of atoms in the conformer

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

GetOwningMol(...)

 
Get the owning molecule

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

Is3D(...)

 
returns the 3D flag of the conformer

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

Set3D(...)

 
Set the 3D flag of the conformer

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

SetAtomPosition(...)

 
Set the position of the specified atom

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

Set the position of the specified atom

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

SetId(...)

 
Set the ID of the conformer

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

__init__(...)
(Constructor)

 
C++ signature:
    __init__(_object*) -> void*

Constructor with the number of atoms specified
C++ signature:
    __init__(_object*, unsigned int) -> void*

Overrides: object.__init__