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| import gradio as gr | |
| import os | |
| import sys | |
| HTML_TEMPLATE = '''<!DOCTYPE html> | |
| <html> | |
| <head> | |
| <script src="https://3Dmol.csb.pitt.edu/build/3Dmol-min.js"></script> | |
| </head> | |
| <body> | |
| <h1>Result:</h1> | |
| {content} | |
| </body> | |
| </html> | |
| ''' | |
| VIS_TEMPLATE = ''' | |
| <div id="container" class="mol-container"></div> | |
| <script> | |
| let ligand = `{path}` | |
| let viewer = null; | |
| $(document).ready(function () { | |
| let element = $("#container"); | |
| let config = { backgroundColor: "white" }; | |
| viewer = $3Dmol.createViewer(element, config); | |
| viewer.addModel( ligand, "Molecule" ) | |
| viewer.getModel(1).setStyle({stick:{colorscheme:"magentaCarbon"}}); | |
| viewer.render(); | |
| }) | |
| </script> | |
| ''' | |
| def generate(input_file): | |
| try: | |
| path = input_file.name | |
| except: | |
| return HTML_TEMPLATE.format(content='Error: could not open the provided file') | |
| content = VIS_TEMPLATE.format(path=path) | |
| return HTML_TEMPLATE.format(content=content) | |
| demo = gr.Blocks() | |
| with demo: | |
| gr.Markdown('# DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design') | |
| with gr.Box(): | |
| with gr.Row(): | |
| with gr.Column(): | |
| gr.Markdown('## Input Fragments') | |
| gr.Markdown('Upload the file with 3D-coordinates of the input fragments in .pdb, .mol or .sdf format') | |
| input_file = gr.File(file_count='single', label='Input fragments in .pdb, .mol2 or .sdf format') | |
| button = gr.Button('Generate Linker!') | |
| gr.Markdown('') | |
| visualization = gr.HTML() | |
| button.click( | |
| fn=generate, | |
| inputs=[input_file], | |
| outputs=[visualization], | |
| ) | |
| demo.launch() | |