app.py

import gradio as gr
from rdkit import Chem
from rdkit.Chem import AllChem, Draw

def get_sdf(smile: 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: ", lines=20), gr.Image(label="Image: ")],
    title="Convert SMILES to SDF",
)

if __name__ == "__main__":
    gradio_app.launch(mcp_server=True)