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| import gradio as gr | |
| def update(smiles): | |
| x = ( | |
| f"""<!DOCTYPE html> | |
| <html> | |
| <head> | |
| <meta charset="utf-8"> | |
| <meta name="viewport" content="width=device-width, initial-scale=1"> | |
| </head> | |
| <body> | |
| <svg data-smiles="{smiles}" /> | |
| <script type="text/javascript" src="https://unpkg.com/smiles-drawer@2.0.1/dist/smiles-drawer.min.js"></script> | |
| <script> | |
| SmiDrawer.apply(); | |
| </script> | |
| </body> | |
| </html> | |
| """ | |
| ) | |
| return f"""<iframe style="width: 100%; min-height: 600px;margin:0 auto" name="result" allow="midi; geolocation; microphone; camera; | |
| display-capture; encrypted-media;" sandbox="allow-modals allow-forms | |
| allow-scripts allow-same-origin allow-popups | |
| allow-top-navigation-by-user-activation allow-downloads" allowfullscreen="" | |
| allowpaymentrequest="" frameborder="0" srcdoc='{x}'></iframe>""" | |
| 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() |