simonduerr commited on
Commit
dd8b8f6
·
verified ·
1 Parent(s): 0400bbf

Update inference_app.py

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Files changed (1) hide show
  1. inference_app.py +1 -1
inference_app.py CHANGED
@@ -103,7 +103,7 @@ def predict (input_sequence, input_ligand, input_protein):
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  Chem.SDWriter("/usr/src/app/ligand.sdf").write(m2)
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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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  Chem.SDWriter("/usr/src/app/ligand.sdf").write(m2)
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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 /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