Create app.py

app.py

@@ -0,0 +1,33 @@
+import gradio as gr
+from rdkit import Chem
+from rdkit.Chem import AllChem
+
+def get_sdf(smile: str) -> str:
+  """
+    Convert a SMILES string to an SDF string
+    Args:
+        smile: The SMILES string of the molecule
+    Returns:
+        The SDF string of the molecule
+  """
+
+  mol = Chem.MolFromSmiles(smile)
+  molH = Chem.AddHs(mol)
+  AllChem.EmbedMolecule(molH)
+  AllChem.MMFFOptimizeMolecule(molH)
+
+  img = Chem.Draw.MolToImage(molH)
+
+  sdf = Chem.MolToMolBlock(molH)
+  return sdf, img
+
+
+gradio_app = gr.Interface(
+    get_sdf,
+    inputs=[gr.Textbox(label="SMILES to convert to SDF")],
+    outputs=[gr.Textbox(label="SDF: "), gr.Image(label="Image: ")],
+    title="Convert SMILES to SDF",
+)
+
+if __name__ == "__main__":
+    gradio_app.launch(mcp_server=True)