get_substructure_library

get_substructure_library(version=None, *, max_heavy=75, prefix=None, **kwargs)[source]

Get the ChEMBL substructure library.

Parameters:

version (Optional[str]) – The version number of ChEMBL to get. If none specified, uses latest() to look up the latest.
max_heavy (int) – The largest number of heavy atoms that are considered before skipping the molecule.
prefix (Optional[Sequence[str]]) – The directory inside pystow to use
kwargs – keyword arguments to pass through to rdkit.Chem.ForwardSDMolSupplier, such as sanitize and removeHs via supplier().

Returns:

A substructure library object

Return type:

rdkit.Chem.rdSubstructLibrary.SubstructLibrary