test

app.py

@@ -108,20 +108,20 @@ def get_models(model_config, model_dir, checkpoint):
     return model
 
 def mbp_scoring(ligand_path, protein_path):
+    model_config = get_config(model_dir)
     data_example = get_data(model_config, ligand_path, protein_path)
+    model = get_models(model_config, model_dir, checkpoint)
     _, (affinity_pred_IC50, affinity_pred_K), _ = model(data_example, ASRP=False)
     return affinity_pred_IC50.item(), affinity_pred_K.item()
 
 
 def test(ligand, protein):
-    # try:
-    IC50, K = mbp_scoring(ligand.name, protein.name)
-    print(f'ligand file name: {os.path.basename(ligand)},'
-          f' protein file name: {os.path.basename(protein)},'
-          f' IC50: {IC50}, K: {K}')
-    return '{:.2f}'.format(IC50), '{:.2f}'.format(K)
-    # except Exception as e:
-    #     return e, e
+    try:
+        IC50, K = mbp_scoring(ligand.name, protein.name)
+        return '{:.2f}'.format(IC50), '{:.2f}'.format(K)
+    except Exception as e:
+        print(e)
+        return 'Please set input correctly', 'Please set input correctly'
 
 with gr.Blocks() as demo:
     ligand = gr.File(label="ligand")
@@ -132,9 +132,4 @@ with gr.Blocks() as demo:
     submit_btn = gr.Button("Submit")
     submit_btn.click(fn=test, inputs=[ligand, protein], outputs=[IC50, K], api_name="MBP_Scoring")
 
-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)
-
-demo.launch()
-
+demo.launch(share=True)