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| import gradio as gr | |
| import os | |
| import sys | |
| HTML_TEMPLATE = '''<!DOCTYPE html> | |
| <html> | |
| <head> | |
| </head> | |
| <body> | |
| <h1>Result:</h1> | |
| {content} | |
| </body> | |
| </html> | |
| ''' | |
| def generate(input_file): | |
| try: | |
| path = input_file.name | |
| except: | |
| return HTML_TEMPLATE.format(content='Error: could not open the provided file') | |
| return HTML_TEMPLATE.format(content=f'Success! File={path}') | |
| 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 .mol or .sdf format') | |
| input_file = gr.File(file_count='single', label='Input fragments in .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() | |