Update inference_app.py

inference_app.py

@@ -95,14 +95,16 @@ def predict(input_sequence, input_ligand, input_msa, input_protein):
     mol_coords = mol.GetConformer().GetPositions()    
     # new_coord = [0, 0, 0]
     # new_coord = np.mean(mol_coords, axis=0) + [3.5, 3.5, 3.5]
-    new_coord, min_dist = optimize_coordinate(mol_coords)
+    new_coord, min_dist_sum = optimize_coordinate(mol_coords)
+    # get mindist to protein
+    min_dist = np.min(np.linalg.norm(mol_coords - new_coord, axis=1))
 
     output_file = "test_out.pdb"
     set_protein_to_new_coord(input_protein, new_coord, output_file)
     
     # return an output pdb file with the protein and ligand with resname LIG or UNK. 
     # also return any metrics you want to log, metrics will not be used for evaluation but might be useful for users
-    metrics = {"min_dist": min_dist}
+    metrics = {"min_dist": min_dist, "min_dist_sum": min_dist_sum}
     
     end_time = time.time()
     run_time = end_time - start_time