diff --git a/chemap/fingerprint_computation.py b/chemap/fingerprint_computation.py index bce70e9..798233d 100644 --- a/chemap/fingerprint_computation.py +++ b/chemap/fingerprint_computation.py @@ -206,7 +206,7 @@ def _empty_unfolded_count() -> Tuple[np.ndarray, np.ndarray]: def _quick_smiles_check(smiles_lst: Sequence[str]) -> None: - regexp = r"^([^J][0-9ABCOHNMSPIFKiergalcons@+\-\[\]\(\)\\\/%=#$,.~&!]*)$" + regexp = r"^([^J][0-9a-zA-Z@+\-\[\]\(\)\\\/%=#$,.~&!]*)$" for s in smiles_lst: if s is None: raise ValueError(f"Invalid SMILES: {s}")