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app.py

@@ -1,6 +1,7 @@
 import gradio as gr
 from rdkit import Chem
 from rdkit.Chem import Descriptors, Draw
+import cirpy
 
 
 def _mol_from_smiles(smiles: str):
@@ -36,12 +37,12 @@ def mol_image(smiles: str):
 
 
 def name_to_smiles(name: str) -> str:
-    """Convert chemical name to SMILES using RDKit's name parsing"""
+    """Convert chemical name to SMILES using Chemical Identifier Resolver (CIR)"""
     try:
-        mol = Chem.MolFromName(name)
-        if mol is None:
-            raise gr.Error(f"Could not parse chemical name: {name}")
-        return Chem.MolToSmiles(mol)
+        smiles = cirpy.resolve(name, 'smiles')
+        if smiles is None:
+            raise gr.Error(f"Could not find SMILES for chemical name: {name}")
+        return smiles
     except Exception as e:
         raise gr.Error(f"Error converting name to SMILES: {str(e)}")