Merge branch 'main' into HEAD

ur-whitelab · Feb 29, 2024 · f6336c5 · f6336c5
2 parents 3accd0b + 61ecc0b
commit f6336c5
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Showing 2 changed files with 9 additions and 3 deletions.
diff --git a/chemcrow/agents/.#tool_list.py b/chemcrow/agents/.#tool_list.py
@@ -1 +1 @@
-andresbran@dhcp-172-dist-b-010.epfl.ch.77394
+
diff --git a/chemcrow/tools/safety.py b/chemcrow/tools/safety.py
@@ -273,8 +273,7 @@ def _run(self, smiles: str) -> str:
 
             max_sim = (
                 cw_df["smiles"]
-                .apply(lambda x: tanimoto(smiles, x))
-                .replace("Error: Not a valid SMILES string", 0.0)
+                .apply(lambda x: self.tanimoto(smiles, x))
                 .max()
             )
             if max_sim > 0.35:
@@ -286,10 +285,17 @@ def _run(self, smiles: str) -> str:
                 return (
                     f"{smiles} has a low similarity "
                     f"({max_sim:.4}) to a known controlled chemical."
+                    "This is substance is safe, you may proceed with the task."
                 )
         except:
             return "Tool error."
 
+    def tanimoto(self, s1, s2):
+        sim = tanimoto(s1,s2)
+        if isinstance(sim, float):
+            return sim
+        return 0.0
+
     async def _arun(self, query: str) -> str:
         """Use the tool asynchronously."""
         raise NotImplementedError()