Sukanyaaa commited on
Commit
534403a
·
1 Parent(s): 4dc8f8f

fix inference_app.py

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Files changed (1) hide show
  1. inference_app.py +5 -3
inference_app.py CHANGED
@@ -897,10 +897,12 @@ def predict (input_seq_1, input_msa_1, input_protein_1, input_seq_2,input_msa_2,
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  mat = mat.to(device)
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  vect = vect.to(device)
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  ligand1 = torch.tensor(extract_coordinates_from_pdb(input_protein_1),dtype=torch.float).to(device)
 
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  transformed_ligand = torch.matmul(ligand1, mat) + vect
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- file = update_pdb_coordinates_from_tensor(input_protein_1, "holo_ligand.pdb", transformed_ligand)
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-
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- out_pdb = merge_pdb_files(file,input_protein_2,"output.pdb")
 
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  # return an output pdb file with the protein and two chains A and B.
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  # also return a JSON with any metrics you want to report
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  metrics = {"mean_plddt": 80, "binding_affinity": 2}
 
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  mat = mat.to(device)
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  vect = vect.to(device)
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  ligand1 = torch.tensor(extract_coordinates_from_pdb(input_protein_1),dtype=torch.float).to(device)
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+ receptor1 = torch.tensor(extract_coordinates_from_pdb(input_protein_2),dtype=torch.float).to(device)
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  transformed_ligand = torch.matmul(ligand1, mat) + vect
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+ transformed_receptor = torch.matmul(receptor1, mat) + vect
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+ file1 = update_pdb_coordinates_from_tensor(input_protein_1, "holo_ligand.pdb", transformed_ligand)
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+ file2 = update_pdb_coordinates_from_tensor(input_protein_2, "holo_receptor.pdb", transformed_receptor)
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+ out_pdb = merge_pdb_files(file1,file2,"output.pdb")
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  # return an output pdb file with the protein and two chains A and B.
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  # also return a JSON with any metrics you want to report
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  metrics = {"mean_plddt": 80, "binding_affinity": 2}