Create app.py

app.py

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+import gradio as gr
+from gradio_molecule2d import molecule2d
+from rdkit import Chem
+from rdkit.Chem.inchi import MolToInchi, InchiToInchiKey
+
+
+def transform_molecule(smiles_input):
+    """Convert drawn molecule SMILES to canonical SMILES and InChIKey."""
+    if not smiles_input:
+        return "", ""
+
+    mol = Chem.MolFromSmiles(smiles_input)
+    if mol is None:
+        return "Invalid molecule", "Invalid molecule"
+
+    canonical_smiles = Chem.MolToSmiles(mol)
+
+    inchi = MolToInchi(mol)
+    inchi_key = InchiToInchiKey(inchi) if inchi else "Could not generate InChIKey"
+
+    return canonical_smiles, inchi_key
+
+
+with gr.Blocks(title="Chemical Structure Transformer") as demo:
+    gr.Markdown(
+        """
+        # 🧪 Chemical Structure Transformer
+        Draw a chemical structure using the editor below, then click **Transform** to get the canonical SMILES and InChIKey.
+        """
+    )
+
+    with gr.Row():
+        with gr.Column():
+            mol_input = molecule2d(label="Draw Chemical Structure")
+            transform_btn = gr.Button("🔄 Transform", variant="primary", size="lg")
+
+        with gr.Column():
+            smiles_output = gr.Textbox(
+                label="Canonical SMILES",
+                placeholder="SMILES string will appear here...",
+                interactive=False,
+            )
+            inchi_key_output = gr.Textbox(
+                label="InChIKey",
+                placeholder="InChIKey will appear here...",
+                interactive=False,
+            )
+
+    transform_btn.click(
+        fn=transform_molecule,
+        inputs=[mol_input],
+        outputs=[smiles_output, inchi_key_output],
+    )
+
+    gr.Examples(
+        examples=[
+            ["c1ccccc1"],           # Benzene
+            ["CC(=O)Oc1ccccc1C(=O)O"],  # Aspirin
+            ["CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C"],  # Testosterone
+        ],
+        inputs=[mol_input],
+        label="Example Molecules (SMILES)",
+    )
+
+
+if __name__ == "__main__":
+    demo.launch()