ó
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usage: afitt.py [-h] [-ff FF] pdb_file cif_file ligand_names

positional arguments:
  pdb_file      pdb file
  cif_file      cif file
  ligand_names  3-letter ligand names separated by commas

optional arguments:
  -h, --help    show this help message and exit
  -ff FF        afitt theory: mmff94, mmff94s pm3 or am1
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