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Runtime error
Runtime error
Update inference_app.py
Browse files- 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(
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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
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