import gradio as gr
def update(smiles):
x = (
f"""
"""
)
return f""""""
with gr.Blocks() as demo:
gr.Markdown("# GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles")
gr.Markdown(">Octavian-Eugen Ganea, Lagnajit Pattanaik, Connor W. Coley, Regina Barzilay, Klavs Jensen, William Green, Tommi S. Jaakkola 21 May 2021 (modified: 13 Jan 2022) NeurIPS 2021 Spotlight")
with gr.Column():
inp = gr.Textbox(label="SMILES string", placeholder="CCCC")
out = gr.HTML()
btn = gr.Button("Run")
gr.Examples(["CCCCC", "OC(C(=O)O[C@H]1C[N+]2(CCCOC3=CC=CC=C3)CCC1CC2)(C1=CC=CS1)C1=CC=CS1"], inp, out, update, cache_examples=True)
btn.click(fn=update, inputs=inp, outputs=out)
demo.launch()