rdkit.Chem.ChemUtils.DescriptorUtilities module

Collection of utilities to be used with descriptors

class rdkit.Chem.ChemUtils.DescriptorUtilities.VectorDescriptorNamespace(**kwargs)

Bases: dict

class rdkit.Chem.ChemUtils.DescriptorUtilities.VectorDescriptorWrapper(func, names, version, namespace)

Bases: object

Wrap a function that returns a vector and make it seem like there is one function for each entry. These functions are added to the global namespace with the names provided

call_desc(mol, index)

rdkit.Chem.ChemUtils.DescriptorUtilities.setDescriptorVersion(version='1.0.0')

Set the version on the descriptor function.

Use as a decorator