test

app.py

@@ -129,14 +129,33 @@ def test(ligand, protein):
         return e, e
 
 with gr.Blocks() as demo:
-    ligand = gr.File(label="Please input ligand 3D structure file.")
-    protein = gr.File(label="Please input protein 3D structure file (.pdb format).")
+    gr.Markdown(
+    """
+    # Multi-task Bioassay Pre-training for Protein-Ligand Binding Affinity Prediction
+    ## Welcome to the [MBP](https://arxiv.org/abs/2306.04886) demo !
+    - Feel free to upload your own examples. Please upload an individual ligand 3D file and an individual protein 3D file each time.
+    - If you encounter any issues, please reach out to [email protected].
+    """)
+
+    with gr.Row():
+        ligand = gr.File(label="Ligand 3D file. We utilize openbabel to process ligand files, which supports all file types that openbabel can read.")
+        protein = gr.File(label="Protein 3D file. Currently, our system only supports the pdb file type for protein files.")
+
     IC50 = gr.Textbox(label="Predicted IC50 Value")
     K = gr.Textbox(label="Predicted K Value")
 
     submit_btn = gr.Button("Submit")
     submit_btn.click(fn=test, inputs=[ligand, protein], outputs=[IC50, K], api_name="MBP_Scoring")
 
+    gr.Markdown("## Input Examples")
+    gr.Examples(
+        examples=[['./workdir/gradio/1a0q_ligand.sdf','./workdir/gradio/1a0q_protein.pdb']],
+        inputs=[ligand, protein],
+        # outputs=[IC50, K],
+        fn=test,
+        cache_examples=False,
+    )
+
 model_config = get_config(model_dir)
 data_example = get_data(model_config, './workdir/gradio/1a0q_ligand.sdf', './workdir/gradio/1a0q_protein.pdb')
 model = get_models(model_config, model_dir, checkpoint)