import gradio as gr
import os
import sys
HTML_TEMPLATE = """
"""
IFRAME_TEMPLATE = """"""
def read_molecule(path):
with open(path, "r") as f:
return "".join(f.readlines())
def generate(input_file):
try:
path = input_file.name
molecule = read_molecule(path)
fmt = path.split('.')[-1]
except:
return 'Error: could not open the provided file'
html = HTML_TEMPLATE.format(molecule=molecule, fmt=fmt)
return IFRAME_TEMPLATE.format(html=html)
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()