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object --+
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??.instance --+
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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)
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Inherited from Inherited from |
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_vectSs : |
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__instance_size__ = 24
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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})
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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])
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Return all available property names that can be computed
C++ signature :
std::vector<std::string, std::allocator<std::string> > GetAvailableProperties()
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GetProperty( (str)propName) -> PropertyFunctor :
Return the named property if it exists
C++ signature :
boost::shared_ptr<RDKit::Descriptors::PropertyFunctor> GetProperty(std::string)
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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})
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RegisterProperty( (PropertyFunctor)propertyFunctor) -> int :
Register a new property object (not thread safe)
C++ signature :
int RegisterProperty(RDKit::Descriptors::PropertyFunctor*)
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__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> >)
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helper for pickle
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