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import gradio as gr
import os
import sys
HTML_TEMPLATE = """<!DOCTYPE html>
<html>
<head>
<meta http-equiv="content-type" content="text/html; charset=UTF-8" />
<style>
.mol-container {
width: 600px;
height: 600px;
position: relative;
}
.mol-container select{
background-image:None;
}
</style>
<script src="https://3Dmol.csb.pitt.edu/build/3Dmol-min.js"></script>
</head>
<body>
<div id="container" class="mol-container"></div>
<script>
$(document).ready(function() {
let element = $("#container");
let config = { backgroundColor: "orange" };
let viewer = $3Dmol.createViewer( element, config );
viewer.addSphere({ center: {x:0, y:0, z:0}, radius: 10.0, color: "green" });
viewer.zoomTo();
viewer.render();
});
</script>
</body>
</html>
"""
IFRAME_TEMPLATE = """<iframe style="width: 100%; height: 700px" 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='{html}'></iframe>"""
def generate(input_file):
try:
path = input_file.name
except:
return 'Error: could not open the provided file'
html = HTML_TEMPLATE
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()
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