diff --git a/dpdata/rdkit/utils.py b/dpdata/rdkit/utils.py index a8a52be86..0dc0a9a31 100644 --- a/dpdata/rdkit/utils.py +++ b/dpdata/rdkit/utils.py @@ -1,5 +1,8 @@ -from rdkit import Chem -from rdkit.Chem import AllChem +try: + from rdkit import Chem + from rdkit.Chem import AllChem +except ModuleNotFoundError: + pass import numpy as np def mol_to_system_data(mol): @@ -105,4 +108,4 @@ def combine_molecules(mols): mols[0].AddConformer(conf, assignId=True) return mols[0] else: - raise ValueError("molecules are not of the same topology.") \ No newline at end of file + raise ValueError("molecules are not of the same topology.")