new_contents: # -*- coding: utf-8 -*-
  """Chemical Engineering Design Library (ChEDL). Utilities for process modeling.
  Copyright (C) 2022, Caleb Bell <Caleb.Andrew.Bell@gmail.com>
  
  Permission is hereby granted, free of charge, to any person obtaining a copy
  of this software and associated documentation files (the "Software"), to deal
  in the Software without restriction, including without limitation the rights
  to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
  copies of the Software, and to permit persons to whom the Software is
  furnished to do so, subject to the following conditions:
  
  The above copyright notice and this permission notice shall be included in all
  copies or substantial portions of the Software.
  
  THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
  IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
  FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
  AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
  LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
  OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
  SOFTWARE.
  """
  
  from thermo import *
  from chemicals import *
  from chemicals import data_reader
  from chemicals.identifiers import pubchem_db
  import pandas as pd
  import os
  import numpy as np
  import thermo
  from thermo import Chemical
  from chemicals.identifiers import pubchem_db
  from thermo.group_contribution.group_contribution_base import group_assignment_to_str
  try:
      Chemical('asdfasdaf')
  except:
      pass
  thermo.unifac.load_group_assignments_DDBST()
  thermo.unifac.DDBST_UNIFAC_assignments
  
  CASs = []
  UNIFACs = []
  MODFACs = []
  PSRKs = []
  all_InChIs = list(set((list(thermo.unifac.DDBST_UNIFAC_assignments.keys()) + 
                 list(thermo.unifac.DDBST_MODIFIED_UNIFAC_assignments.keys()) + 
                 list(thermo.unifac.DDBST_PSRK_assignments.keys()))))
  
  for inchi in all_InChIs:
      try:
          CASi = pubchem_db.InChI_key_index[inchi].CAS
      except:
          continue
      CASs.append(CASi)
      
      groups = thermo.unifac.DDBST_UNIFAC_assignments.get(inchi, {})
      UNIFACs.append(group_assignment_to_str(groups))
  
          
      groups = thermo.unifac.DDBST_MODIFIED_UNIFAC_assignments.get(inchi, {})
      MODFACs.append(group_assignment_to_str(groups))
  
      groups = thermo.unifac.DDBST_PSRK_assignments.get(inchi, {})
      PSRKs.append(group_assignment_to_str(groups))
      
      
  
  prop_array_T = np.array([UNIFACs, MODFACs,PSRKs]).T
  
  # Would not be good if there were multiple values
  assert len(CASs) == len(set(CASs))
  
  
  df = pd.DataFrame(prop_array_T, columns=['UNIFAC', 'MODIFIED_UNIFAC', 'PSRK'], index=CASs)
  
  # Does not save memory except when compressed and causes many test failures
  #df = df.fillna(value=np.nan).astype(np.float32) 
  df.sort_index(inplace=True)
  
  from sqlalchemy import create_engine
  engine = create_engine('sqlite:///../thermo/Phase Change/DDBST_UNIFAC_assignments.sqlite', echo=False)
  if os.path.exists("../chemicals/Misc/DDBST_UNIFAC_assignments.sqlite"):
      os.remove("../chemicals/Misc/DDBST_UNIFAC_assignments.sqlite")
  df.to_sql('DDBST', con=engine)
  
subject: Add script to dump UNIFAC assignments to database