ObviousSatire commited on
Commit Β·
16ccfe8
1
Parent(s): 9f82ec5
Add downloadable example file buttons
Browse files
app.py
CHANGED
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@@ -86,9 +86,9 @@ def score_wrapper(protein_file, ligand_file, cphmd, qmmm):
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with gr.Blocks(title="GAIA Drug Discovery", theme=gr.themes.Soft()) as demo:
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gr.Markdown("""
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# π GAIA Drug Discovery Platform
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**Upload protein and ligand files to predict binding affinity and safety.**
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### Features:
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- π¬ Physics-based binding prediction (0.313 RMSE on T4-Lysozyme)
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@@ -107,14 +107,19 @@ with gr.Blocks(title="GAIA Drug Discovery", theme=gr.themes.Soft()) as demo:
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qmmm_check = gr.Checkbox(label="βοΈ QM/MM (GFN2-xTB)", value=False)
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submit_btn = gr.Button("π Predict Binding", variant="primary")
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with gr.Column():
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output = gr.Textbox(label="π Results", lines=15, interactive=False)
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with gr.Blocks(title="GAIA Drug Discovery", theme=gr.themes.Soft()) as demo:
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gr.Markdown("""
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# π GAIA: Physics-Based Drug Discovery Platform
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**Upload protein and ligand files to predict binding affinity and safety in seconds.**
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### Features:
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- π¬ Physics-based binding prediction (0.313 RMSE on T4-Lysozyme)
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qmmm_check = gr.Checkbox(label="βοΈ QM/MM (GFN2-xTB)", value=False)
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submit_btn = gr.Button("π Predict Binding", variant="primary")
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# Example Files Section with Download Buttons
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gr.Markdown("""
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### π Example Files
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Download these files to test GAIA:
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""")
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with gr.Row():
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gr.File(label="π Protein (receptor.pdb)", value="receptor.pdb", interactive=False, scale=1)
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gr.File(label="π Ligand - Binder (methylsulfone_good.pdb)", value="methylsulfone_good.pdb", interactive=False, scale=1)
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gr.File(label="π Ligand - Fail (bulky_maleimide.pdb)", value="bulky_maleimide.pdb", interactive=False, scale=1)
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with gr.Row():
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with gr.Column():
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output = gr.Textbox(label="π Results", lines=15, interactive=False)
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