From 603d653d71387155cfae392dc7bc407c2d0f2b0f Mon Sep 17 00:00:00 2001 From: Julian Pollmann Date: Tue, 20 Jan 2026 13:39:08 +0100 Subject: [PATCH] Fix regex for smiles validation (e.g., CC[Ge](Cl)(Cl)Cl was invalid before) --- chemap/fingerprint_computation.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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}")