diff --git a/chemcrow/tools/databases.py b/chemcrow/tools/databases.py index c35a973..00be3e9 100644 --- a/chemcrow/tools/databases.py +++ b/chemcrow/tools/databases.py @@ -156,6 +156,7 @@ class ControlChemCheck(BaseTool): name="ControlChemCheck" description="Input CAS number, True if molecule is a controlled chemical." q2s = Query2SMILES() + q2c = Query2CAS() similar_control_chem_check = SimilarControlChemCheck() def _run(self, cas_number: str) -> str: @@ -168,7 +169,8 @@ def _run(self, cas_number: str) -> str: try: if is_smiles(cas_number): - return "Please input a valid CAS number." + return self.similar_control_chem_check._run(cas_number) + found = ( cw_df.apply( lambda row: row.astype(str).str.contains(cas_number).any(),