old_contents: from molml.features import CoulombMatrix
  
  # Define some base data
  H2_ELES = ['H', 'H']
  H2_NUMS = [1, 1]
  H2_COORDS = [
      [0.0, 0.0, 0.0],
      [1.0, 0.0, 0.0],
  ]
  H2_CONNS = {
      0: {1: '1'},
      1: {0: '1'},
  }
  
  HCN_ELES = ['H', 'C', 'N']
  HCN_NUMS = [1, 6, 7]
  HCN_COORDS = [
      [-1.0, 0.0, 0.0],
      [0.0, 0.0, 0.0],
      [1.0, 0.0, 0.0],
  ]
  HCN_CONNS = {
      0: {1: '1'},
      1: {0: '1', 2: '3'},
      2: {1: '3'},
  }
  
  if __name__ == "__main__":
      # Example of Generating the Coulomb matrix with just elements and coords.
      feat = CoulombMatrix()
      H2 = (H2_ELES, H2_COORDS)
      HCN = (HCN_ELES, HCN_COORDS)
      feat.fit([H2, HCN])
      print "Transformed H2"
      print feat.transform([H2])
      print "H2 and HCN transformed"
      print feat.transform([H2, HCN])
      print
  
      # Example of generating the Coulomb matrix with elements, coords, and
      # connections.
      feat = CoulombMatrix()
      H2_conn = (H2_ELES, H2_COORDS, H2_CONNS)
      HCN_conn = (HCN_ELES, HCN_COORDS, HCN_CONNS)
      print feat.fit_transform([H2_conn, HCN_conn])
      print
  
      # Example of generating the Coulomb matrix using a specified input_type
      print "User specified input_type"
      feat = CoulombMatrix(input_type=("coords", "numbers"))
      H2_spec = (H2_COORDS, H2_NUMS)
      HCN_spec = (HCN_COORDS, HCN_NUMS)
      print feat.fit_transform([H2_spec, HCN_spec])
  
new_contents: from molml.features import CoulombMatrix
  from molml.features import LocalCoulombMatrix
  
  # Define some base data
  H2_ELES = ['H', 'H']
  H2_NUMS = [1, 1]
  H2_COORDS = [
      [0.0, 0.0, 0.0],
      [1.0, 0.0, 0.0],
  ]
  H2_CONNS = {
      0: {1: '1'},
      1: {0: '1'},
  }
  
  HCN_ELES = ['H', 'C', 'N']
  HCN_NUMS = [1, 6, 7]
  HCN_COORDS = [
      [-1.0, 0.0, 0.0],
      [0.0, 0.0, 0.0],
      [1.0, 0.0, 0.0],
  ]
  HCN_CONNS = {
      0: {1: '1'},
      1: {0: '1', 2: '3'},
      2: {1: '3'},
  }
  
  if __name__ == "__main__":
      # Example of Generating the Coulomb matrix with just elements and coords.
      feat = CoulombMatrix()
      H2 = (H2_ELES, H2_COORDS)
      HCN = (HCN_ELES, HCN_COORDS)
      feat.fit([H2, HCN])
      print "Transformed H2"
      print feat.transform([H2])
      print "H2 and HCN transformed"
      print feat.transform([H2, HCN])
      print
  
      # Example of generating the Coulomb matrix with elements, coords, and
      # connections.
      feat = CoulombMatrix()
      H2_conn = (H2_ELES, H2_COORDS, H2_CONNS)
      HCN_conn = (HCN_ELES, HCN_COORDS, HCN_CONNS)
      print feat.fit_transform([H2_conn, HCN_conn])
      print
  
      # Example of generating the Coulomb matrix using a specified input_type
      print "User specified input_type"
      feat = CoulombMatrix(input_type=("coords", "numbers"))
      H2_spec = (H2_COORDS, H2_NUMS)
      HCN_spec = (HCN_COORDS, HCN_NUMS)
      print feat.fit_transform([H2_spec, HCN_spec])
      print
  
      # Example of generating the Local Coulomb matrix (atom-wise
      # representation)
      print "Atom feature"
      feat = LocalCoulombMatrix()
      print feat.fit_transform([H2, HCN])
  
subject: Add atom features to simple.py example