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How to use the chemprop.data.scaffold.ScaffoldGenerator function in chemprop

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wengong-jin / chemprop / chemprop / data / scaffold.py View on Github

def generate_scaffold(smiles: str, include_chirality: bool = False) -> str:
    """Compute the Bemis-Murcko scaffold for a SMILES string."""
    if type(smiles) == str:
        mol = Chem.MolFromSmiles(smiles)
    else:
        mol = smiles
    engine = ScaffoldGenerator(include_chirality=include_chirality)
    scaffold = engine.get_scaffold(mol)

    return scaffold