4. Labeling Utilities

Input/Output Utilities:

• 4.1. get_smiles
  • process_files_with_smiles()
• 4.2. smiles
  • assign_smiles()
  • count_molecules()
  • count_water_molecules()
  • new_hdf5_file_with_smiles()
  • save_molecule_to_xyz()
• 4.3. Relabeler Class
  • Relabeler