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app.py

@@ -35,6 +35,17 @@ def mol_image(smiles: str):
     return Draw.MolToImage(mol)
 
 
+def name_to_smiles(name: str) -> str:
+    """Convert chemical name to SMILES using RDKit's name parsing"""
+    try:
+        mol = Chem.MolFromName(name)
+        if mol is None:
+            raise gr.Error(f"Could not parse chemical name: {name}")
+        return Chem.MolToSmiles(mol)
+    except Exception as e:
+        raise gr.Error(f"Error converting name to SMILES: {str(e)}")
+
+
 smiles_interface = gr.Interface(
     fn=smiles_to_canonical,
     inputs=gr.Textbox(label="SMILES"),
@@ -43,6 +54,15 @@ smiles_interface = gr.Interface(
     description="Convert an input SMILES string to its canonical form.",
 )
 
+name_interface = gr.Interface(
+    fn=name_to_smiles,
+    inputs=gr.Textbox(label="Chemical Name", placeholder="e.g., aspirin, caffeine, benzene"),
+    outputs=gr.Textbox(label="SMILES"),
+    api_name="name_to_smiles",
+    description="Convert a chemical name to SMILES notation.",
+    examples=[["aspirin"], ["caffeine"], ["benzene"], ["ethanol"]],
+)
+
 mw_interface = gr.Interface(
     fn=molecular_weight,
     inputs=gr.Textbox(label="SMILES"),
@@ -69,8 +89,9 @@ tpsa_interface = gr.Interface(
 
 
 demo = gr.TabbedInterface(
-    [smiles_interface, mw_interface, logp_interface, tpsa_interface],
+    [name_interface, smiles_interface, mw_interface, logp_interface, tpsa_interface],
     [
+        "Name to SMILES",
         "SMILES to Canonical",
         "Molecular Weight",
         "LogP",