check similarity with controlledchem list. Solves #17

ur-whitelab · Jan 10, 2024 · 689ab90 · 689ab90
1 parent d207f59
commit 689ab90
Showing 1 changed file with 3 additions and 1 deletion.
diff --git 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(),