Package rdkit :: Package Chem :: Module rdMolDescriptors :: Class Properties
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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)