simonduerr commited on
Commit
2932859
·
verified ·
1 Parent(s): a3acb4d

Update inference_app.py

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Files changed (1) hide show
  1. inference_app.py +1 -1
inference_app.py CHANGED
@@ -105,7 +105,7 @@ def predict (input_sequence, input_ligand, input_protein):
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  os.system(f"obabel {input_protein.name} -xr -O /usr/src/app/receptor.pdbqt")
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  os.system("obabel -isdf /usr/src/app/ligand.sdf -O l/usr/src/app/ligand.pdbqt")
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  #Find pocket
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- pdb = md.load('receptor.pdb')
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  # run ligsite
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  pockets_xyz = geometry.pockets.get_pocket_cells(struct=pdb)
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  eps_value = 0.15
 
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  os.system(f"obabel {input_protein.name} -xr -O /usr/src/app/receptor.pdbqt")
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  os.system("obabel -isdf /usr/src/app/ligand.sdf -O l/usr/src/app/ligand.pdbqt")
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  #Find pocket
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+ pdb = md.load(input_protein.name)
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  # run ligsite
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  pockets_xyz = geometry.pockets.get_pocket_cells(struct=pdb)
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  eps_value = 0.15