cleanup

                                     '3ws9_protein_fixer_rdkit.pdb')

    self.ligand_file = os.path.join(current_dir, '3ws9_ligand.sdf')

  #def test_get_ligand_filetype(self):

  #  supported_extensions = ['mol2', 'sdf', 'pdb', 'pdbqt']

  #  # some users might try to read smiles with this function

  #  unsupported_extensions = ['smi', 'ism']

  #  for extension in supported_extensions:

  #    fname = 'molecule.%s' % extension

  #    self.assertEqual(rgf.get_ligand_filetype(fname), extension)

  #  for extension in unsupported_extensions:

  #    fname = 'molecule.%s' % extension

  #    self.assertRaises(ValueError, rgf.get_ligand_filetype, fname)

  def test_load_molecule(self):

    # adding hydrogens and charges is tested in dc.utils

    for add_hydrogens in (True, False):