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jiaxianustc commited on
Commit
3713ecb
·
1 Parent(s): 8027e0e

test

Browse files
Files changed (3) hide show
  1. app.py +5 -2
  2. workdir/gradio/1a0q_ligand.sdf +96 -0
  3. workdir/gradio/1a0q_protein.pdb +0 -0
app.py CHANGED
@@ -108,9 +108,7 @@ def get_models(model_config, model_dir, checkpoint):
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  return model
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  def mbp_scoring(ligand_path, protein_path):
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- model_config = get_config(model_dir)
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  data_example = get_data(model_config, ligand_path, protein_path)
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- model = get_models(model_config, model_dir, checkpoint)
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  _, (affinity_pred_IC50, affinity_pred_K), _ = model(data_example, ASRP=False)
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  return affinity_pred_IC50.item(), affinity_pred_K.item()
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@@ -131,4 +129,9 @@ with gr.Blocks() as demo:
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  submit_btn = gr.Button("Submit")
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  submit_btn.click(fn=test, inputs=[ligand, protein], outputs=[IC50, K], api_name="MBP_Scoring")
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  demo.launch()
 
 
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  return model
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  def mbp_scoring(ligand_path, protein_path):
 
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  data_example = get_data(model_config, ligand_path, protein_path)
 
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  _, (affinity_pred_IC50, affinity_pred_K), _ = model(data_example, ASRP=False)
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  return affinity_pred_IC50.item(), affinity_pred_K.item()
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  submit_btn = gr.Button("Submit")
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  submit_btn.click(fn=test, inputs=[ligand, protein], outputs=[IC50, K], api_name="MBP_Scoring")
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+ model_config = get_config(model_dir)
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+ data_example = get_data(model_config, './workdir/gradio/1a0q_ligand.sdf', './workdir/gradio/1a0q_protein.pdb')
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+ model = get_models(model_config, model_dir, checkpoint)
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+
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  demo.launch()
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+
workdir/gradio/1a0q_ligand.sdf ADDED
@@ -0,0 +1,96 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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+ 1a0q_ligand
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+ -I-interpret-
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+ M END
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+ $$$$
workdir/gradio/1a0q_protein.pdb ADDED
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