diff --git a/graphchem/preprocessing/features.py b/graphchem/preprocessing/features.py index 08c9f59..fd86056 100644 --- a/graphchem/preprocessing/features.py +++ b/graphchem/preprocessing/features.py @@ -3,6 +3,7 @@ import numpy as np import rdkit +from rdkit import Chem import torch @@ -221,7 +222,7 @@ def __init__(self, smiles: List[str]): ValueError If any provided SMILES string cannot be parsed by RDKit. """ - mols = [rdkit.Chem.MolFromSmiles(smi) for smi in smiles] + mols = [Chem.MolFromSmiles(smi) for smi in smiles] for idx, mol in enumerate(mols): if mol is None: raise ValueError(f"Unable to parse SMILES: {smiles[idx]}")