ObviousSatire commited on
Commit
16ccfe8
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1 Parent(s): 9f82ec5

Add downloadable example file buttons

Browse files
Files changed (1) hide show
  1. app.py +15 -10
app.py CHANGED
@@ -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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- # πŸ’Š 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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  - πŸ”¬ Physics-based binding prediction (0.313 RMSE on T4-Lysozyme)
@@ -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="βš›οΈ QM/MM (GFN2-xTB)", value=False)
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  submit_btn = gr.Button("πŸš€ Predict Binding", variant="primary")
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-
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- gr.Markdown("""
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- ### πŸ“– Example Files
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- - **Protein**: HLA-B27 receptor (receptor.pdb)
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- - **Ligand**: methylsulfone_good.pdb (known binder)
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- - **Ligand**: bulky_maleimide.pdb (known fail)
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- """)
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-
 
 
 
 
 
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  with gr.Column():
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  output = gr.Textbox(label="πŸ“Š 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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+ # πŸ’Š 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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  - πŸ”¬ Physics-based binding prediction (0.313 RMSE on T4-Lysozyme)
 
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  qmmm_check = gr.Checkbox(label="βš›οΈ QM/MM (GFN2-xTB)", value=False)
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  submit_btn = gr.Button("πŸš€ Predict Binding", variant="primary")
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+
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+ # Example Files Section with Download Buttons
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+ gr.Markdown("""
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+ ### πŸ“– Example Files
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+ Download these files to test GAIA:
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+ """)
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+
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+ with gr.Row():
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+ gr.File(label="πŸ“„ Protein (receptor.pdb)", value="receptor.pdb", interactive=False, scale=1)
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+ gr.File(label="πŸ“„ Ligand - Binder (methylsulfone_good.pdb)", value="methylsulfone_good.pdb", interactive=False, scale=1)
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+ gr.File(label="πŸ“„ Ligand - Fail (bulky_maleimide.pdb)", value="bulky_maleimide.pdb", interactive=False, scale=1)
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+
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+ with gr.Row():
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  with gr.Column():
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  output = gr.Textbox(label="πŸ“Š Results", lines=15, interactive=False)
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