763f8721952e8042d6086b103deb2450334be4b3,scripts/dock_dude.py,,prepare_ligands,#Any#Any#Any#,88

Before Change

  print("mol2_file")
  print(mol2_file)

  mol_names = []
  for mol in pybel.readfile("mol2", mol2_file):
    mol_names.append(str(generate_ligand_mol2(mol, save_dir)))

  prepare_ligand_partial = partial(prepare_ligand, save_dir=save_dir)

  if worker_pool is not None:
    worker_pool.map_sync(prepare_ligand_partial, mol_names)

After Change

  print("mol2_file")
  print(mol2_file)

  mol_data = [tuple(x + (save_dir,)) for x in read_mol2_file(mol2_file)]

  if worker_pool is not None:
    worker_pool.map(prepare_ligand, mol_data)
  else:
    for mol_datum in mol_data:
      prepare_ligand(mol_datum)


def prepare_ligands_in_directory(dude_dir,
                                 new_dir,
                                 receptor_name=None,
                                 worker_pool=None):

Instances