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(...) 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__