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import gradio as gr
import os
def load_html(html_file: str):
with open(os.path.join("html", html_file), "r") as f:
return f.read()
def load_protein_from_file(protein_file) -> str:
"""
Parameters
----------
protein_file: _TemporaryFileWrapper
GradIO file object
Returns
-------
str
Protein PDB file content
"""
with open(protein_file.name, "r") as f:
return f.read()
def load_ligand_from_file(ligand_file):
with open(ligand_file.name, "r") as f:
return f.read()
def protein_html_from_file(protein_file):
protein = load_protein_from_file(protein_file)
protein_html = load_html("protein.html")
html = protein_html.replace("%%%PDB%%%", protein)
return f"""<iframe style="width: 100%; height: 600px" 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 ligand_html_from_file(ligand_file):
ligand = load_ligand_from_file(ligand_file)
ligand_html = load_html("ligand.html")
html = ligand_html.replace("%%%SDF%%%", ligand)
return f"""<iframe style="width: 100%; height: 600px" 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 protein_ligand_html_from_file(protein_file, ligand_file):
protein = load_protein_from_file(protein_file)
ligand = load_ligand_from_file(ligand_file)
protein_ligand_html = load_html("pl.html")
html = protein_ligand_html.replace("%%%PDB%%%", protein)
html = html.replace("%%%SDF%%%", ligand)
return f"""<iframe style="width: 100%; height: 600px" 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>"""
demo = gr.Blocks()
with demo:
gr.Markdown("# Protein and Ligand")
with gr.Row():
with gr.Box():
pfile = gr.File(file_count="single")
pbtn = gr.Button("View")
protein = gr.HTML()
pbtn.click(fn=protein_html_from_file, inputs=[pfile], outputs=protein)
with gr.Box():
lfile = gr.File(file_count="single")
lbtn = gr.Button("View")
ligand = gr.HTML()
lbtn.click(fn=ligand_html_from_file, inputs=[lfile], outputs=ligand)
with gr.Row():
gr.Markdown("# Protein-Ligand Complex")
plcomplex = gr.HTML()
# TODO: Automatically display complex when both files are uploaded
plbtn = gr.Button("View")
plbtn.click(fn=protein_ligand_html_from_file, inputs=[pfile, lfile], outputs=plcomplex)
demo.launch()
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