rdkit.Chem.rdMolDescriptors.Properties

Package rdkit :: Package Chem :: Module rdMolDescriptors :: Class Properties |
[hide private]
[frames] | no frames]

# Class Properties

     object --+
              |
    ??.instance --+
                  |
                 Properties

    Property computation and registry system.  To compute all registered properties:
    mol = Chem.MolFromSmiles('c1ccccc1')
    properties = rdMolDescriptors.Properties()
    for name, value in zip(properties.GetPropertyNames(), properties.ComputeProperties(mol)):
      print(name, value)

    To compute a subset
    properties = rdMolDescriptors.Properties(['exactmw', 'lipinskiHBA'])
    for name, value in zip(properties.GetPropertyNames(), properties.ComputeProperties(mol)):
      print(name, value)

Instance Methods | [hide private]
AnnotateProperties(...) AnnotateProperties( (Properties)arg1, (Mol)mol) -> None : Annotate the molecule with the computed properties. |
ComputeProperties(...) ComputeProperties( (Properties)arg1, (Mol)mol [, (bool)annotateMol=False]) -> _vectd : Return a list of computed properties, if annotateMol==True, annotate the molecule with the computed properties. |
GetPropertyNames(...) GetPropertyNames( (Properties)arg1) -> _vectSs : Return the property names computed by this instance |
__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__`

Static Methods | [hide private]
    _vectSs :
GetAvailableProperties() Return all available property names that can be computed |
GetProperty(...) GetProperty( (str)propName) -> PropertyFunctor : Return the named property if it exists |
RegisterProperty(...) RegisterProperty( (PropertyFunctor)propertyFunctor) -> int : Register a new property object (not thread safe) |

Class Variables | [hide private]
| __instance_size__ = `24`

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

Method Details | [hide private]

### AnnotateProperties(...) |
    AnnotateProperties( (Properties)arg1, (Mol)mol) -> None :
        Annotate the molecule with the computed properties.  These properties will be available as SDData or from mol.GetProp(prop)

        C++ signature :
            void AnnotateProperties(RDKit::Descriptors::Properties {lvalue},RDKit::ROMol {lvalue})

### ComputeProperties(...) |
    ComputeProperties( (Properties)arg1, (Mol)mol [, (bool)annotateMol=False]) -> _vectd :
        Return a list of computed properties, if annotateMol==True, annotate the molecule with the computed properties.

        C++ signature :
            std::vector<double, std::allocator<double> > ComputeProperties(RDKit::Descriptors::Properties {lvalue},RDKit::ROMol [,bool=False])

### GetAvailableProperties() Static Method |
        Return all available property names that can be computed

        C++ signature :
            std::vector<std::string, std::allocator<std::string> > GetAvailableProperties()
Returns:
    _vectSs :

### GetProperty(...) Static Method |
    GetProperty( (str)propName) -> PropertyFunctor :
        Return the named property if it exists

        C++ signature :
            boost::shared_ptr<RDKit::Descriptors::PropertyFunctor> GetProperty(std::string)

### GetPropertyNames(...) |
    GetPropertyNames( (Properties)arg1) -> _vectSs :
        Return the property names computed by this instance

        C++ signature :
            std::vector<std::string, std::allocator<std::string> > GetPropertyNames(RDKit::Descriptors::Properties {lvalue})

### RegisterProperty(...) Static Method |
    RegisterProperty( (PropertyFunctor)propertyFunctor) -> int :
        Register a new property object (not thread safe)

        C++ signature :
            int RegisterProperty(RDKit::Descriptors::PropertyFunctor*)

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

        C++ signature :
            void __init__(_object*)

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

        C++ signature :
            void __init__(_object*,std::vector<std::string, std::allocator<std::string> >)
Overrides: object.__init__

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