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In [1]:



    


import salty
import matplotlib.pyplot as plt
import numpy as np
%matplotlib inline



    











In [12]:



    


T = [297, 316] # select narrow state variable ranges
P = [99, 102] # we will set MD simulation to 101 kPa and 298 K
devmodel = salty.aggregate_data(['density', 'cpt'], T=T, P=P)
devmodel.Data_summary



    


















    
Out[12]:











  
    

      
      0
    

  
  
    

      Unique salts
      98
    

    

      Cations
      array(['CCCC[n+]1ccc(cc1)C', 'CCCCCCCCn1cc[n+]...
    

    

      Anions
      array(['[B-](F)(F)(F)F', 'F[P-](F)(F)(F)(F)F',...
    

    

      Total datapoints
      4030
    

    

      cpt
      207.47 - 1667.0
    

    

      density
      876.3 - 1551.8
    

    

      Temperature range (K)
      100.0 - 101.325
    

    

      Pressure range (kPa)
      297.15 - 315.65
    

  




















In [18]:



    


devmodel.Data



    


















    
Out[18]:











  
    

      
      steiger-anion
      Marsili Partial Charges-anion
      BalabanJ-anion
      BertzCT-anion
      Ipc-anion
      HallKierAlpha-anion
      Kappa1-anion
      Kappa2-anion
      Kappa3-anion
      Chi0-anion
      ...
      VSA_EState10-cation
      Topliss fragments-cation
      Temperature, K
      Pressure, kPa
      Specific density, kg/m<SUP>3</SUP>
      Heat capacity at constant pressure, J/K/mol
      name-anion
      smiles-anion
      name-cation
      smiles-cation
    

  
  
    

      0
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      -0.946910
      0.190998
      7.091026
      5.940171
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-butyl-2-methylpyridinium
      CCCC[n+]1ccc(cc1)C
    

    

      1
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      -0.946910
      0.190998
      7.091908
      5.940171
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-butyl-2-methylpyridinium
      CCCC[n+]1ccc(cc1)C
    

    

      2
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      -0.946910
      0.190998
      7.092158
      5.940171
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-butyl-2-methylpyridinium
      CCCC[n+]1ccc(cc1)C
    

    

      3
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      -0.946910
      0.190998
      7.091226
      5.940171
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-butyl-2-methylpyridinium
      CCCC[n+]1ccc(cc1)C
    

    

      4
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      -0.946910
      0.190998
      7.091884
      5.940171
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-butyl-2-methylpyridinium
      CCCC[n+]1ccc(cc1)C
    

    

      5
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      -0.946910
      0.190998
      7.091468
      5.940171
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-butyl-2-methylpyridinium
      CCCC[n+]1ccc(cc1)C
    

    

      6
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      -0.946910
      0.190998
      7.091243
      5.940171
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-butyl-2-methylpyridinium
      CCCC[n+]1ccc(cc1)C
    

    

      7
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      -0.516900
      0.190998
      7.089827
      5.945421
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-butyl-2-methylpyridinium
      CCCC[n+]1ccc(cc1)C
    

    

      8
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      -0.086889
      0.190998
      7.088409
      5.948035
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-butyl-2-methylpyridinium
      CCCC[n+]1ccc(cc1)C
    

    

      9
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      0.343121
      0.190998
      7.086989
      5.950643
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-butyl-2-methylpyridinium
      CCCC[n+]1ccc(cc1)C
    

    

      10
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      0.773131
      0.190998
      7.085567
      5.955837
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-butyl-2-methylpyridinium
      CCCC[n+]1ccc(cc1)C
    

    

      11
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      1.203142
      0.190998
      7.084226
      5.958425
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-butyl-2-methylpyridinium
      CCCC[n+]1ccc(cc1)C
    

    

      12
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      1.633152
      0.190998
      7.082800
      5.961005
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-butyl-2-methylpyridinium
      CCCC[n+]1ccc(cc1)C
    

    

      13
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      2.063162
      0.190998
      7.081456
      5.966147
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-butyl-2-methylpyridinium
      CCCC[n+]1ccc(cc1)C
    

    

      14
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      -0.946910
      0.190998
      7.004882
      6.210600
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-methyl-3-octylimidazolium
      CCCCCCCCn1cc[n+](c1)C
    

    

      15
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      -0.946910
      0.190998
      7.004882
      6.210198
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-methyl-3-octylimidazolium
      CCCCCCCCn1cc[n+](c1)C
    

    

      16
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      -0.946910
      0.190998
      7.017865
      6.210600
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-methyl-3-octylimidazolium
      CCCCCCCCn1cc[n+](c1)C
    

    

      17
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      -0.946910
      0.190998
      7.017865
      6.210198
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-methyl-3-octylimidazolium
      CCCCCCCCn1cc[n+](c1)C
    

    

      18
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      -0.946910
      0.190998
      7.016610
      6.210600
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-methyl-3-octylimidazolium
      CCCCCCCCn1cc[n+](c1)C
    

    

      19
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      -0.946910
      0.190998
      7.016610
      6.210198
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-methyl-3-octylimidazolium
      CCCCCCCCn1cc[n+](c1)C
    

    

      20
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      -0.946910
      0.190998
      7.007872
      6.210600
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-methyl-3-octylimidazolium
      CCCCCCCCn1cc[n+](c1)C
    

    

      21
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      -0.946910
      0.190998
      7.007872
      6.210198
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-methyl-3-octylimidazolium
      CCCCCCCCn1cc[n+](c1)C
    

    

      22
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      -0.946910
      0.190998
      7.007872
      6.210600
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-methyl-3-octylimidazolium
      CCCCCCCCn1cc[n+](c1)C
    

    

      23
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      -0.946910
      0.190998
      7.007872
      6.210198
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-methyl-3-octylimidazolium
      CCCCCCCCn1cc[n+](c1)C
    

    

      24
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      -0.946910
      0.190998
      7.007057
      6.210600
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-methyl-3-octylimidazolium
      CCCCCCCCn1cc[n+](c1)C
    

    

      25
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      -0.946910
      0.190998
      7.007057
      6.210198
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-methyl-3-octylimidazolium
      CCCCCCCCn1cc[n+](c1)C
    

    

      26
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      -0.946910
      0.190998
      7.007057
      6.210600
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-methyl-3-octylimidazolium
      CCCCCCCCn1cc[n+](c1)C
    

    

      27
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      -0.946910
      0.190998
      7.007057
      6.210198
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-methyl-3-octylimidazolium
      CCCCCCCCn1cc[n+](c1)C
    

    

      28
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      -0.946910
      0.190998
      7.007057
      6.210600
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-methyl-3-octylimidazolium
      CCCCCCCCn1cc[n+](c1)C
    

    

      29
      0.0
      0.0
      -0.898159
      -0.885579
      -0.193163
      0.433964
      -0.820105
      -0.871227
      -0.266849
      -0.809217
      ...
      0.0
      0.0
      -0.946910
      0.190998
      7.007057
      6.210198
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-methyl-3-octylimidazolium
      CCCCCCCCn1cc[n+](c1)C
    

    

      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
    

    

      4000
      0.0
      0.0
      -0.834889
      0.267534
      0.298575
      0.746789
      1.067328
      4.177223
      -0.267881
      0.744431
      ...
      0.0
      0.0
      -0.946910
      0.190998
      6.969415
      6.453625
      octyl sulfate
      CCCCCCCCOS(=O)(=O)[O-]
      1-butyl-3-methylimidazolium
      CCCCn1cc[n+](c1)C
    

    

      4001
      0.0
      0.0
      -0.834889
      0.267534
      0.298575
      0.746789
      1.067328
      4.177223
      -0.267881
      0.744431
      ...
      0.0
      0.0
      0.773131
      0.190998
      6.963285
      6.475433
      octyl sulfate
      CCCCCCCCOS(=O)(=O)[O-]
      1-butyl-3-methylimidazolium
      CCCCn1cc[n+](c1)C
    

    

      4002
      0.0
      0.0
      -0.834889
      0.267534
      0.298575
      0.746789
      1.067328
      4.177223
      -0.267881
      0.744431
      ...
      0.0
      0.0
      0.773131
      0.190998
      6.966967
      6.475433
      octyl sulfate
      CCCCCCCCOS(=O)(=O)[O-]
      1-butyl-3-methylimidazolium
      CCCCn1cc[n+](c1)C
    

    

      4003
      0.0
      0.0
      -0.834889
      0.267534
      0.298575
      0.746789
      1.067328
      4.177223
      -0.267881
      0.744431
      ...
      0.0
      0.0
      0.773131
      0.190998
      6.963190
      6.475433
      octyl sulfate
      CCCCCCCCOS(=O)(=O)[O-]
      1-butyl-3-methylimidazolium
      CCCCn1cc[n+](c1)C
    

    

      4004
      0.0
      0.0
      -0.834889
      0.267534
      0.298575
      0.746789
      1.067328
      4.177223
      -0.267881
      0.744431
      ...
      0.0
      0.0
      -0.086889
      0.190998
      6.970542
      6.464588
      octyl sulfate
      CCCCCCCCOS(=O)(=O)[O-]
      1-butyl-3-methylimidazolium
      CCCCn1cc[n+](c1)C
    

    

      4005
      0.0
      0.0
      -0.834889
      0.267534
      0.298575
      0.746789
      1.067328
      4.177223
      -0.267881
      0.744431
      ...
      0.0
      0.0
      -0.086889
      0.190998
      6.970167
      6.464588
      octyl sulfate
      CCCCCCCCOS(=O)(=O)[O-]
      1-butyl-3-methylimidazolium
      CCCCn1cc[n+](c1)C
    

    

      4006
      0.0
      0.0
      -0.834889
      0.267534
      0.298575
      0.746789
      1.067328
      4.177223
      -0.267881
      0.744431
      ...
      0.0
      0.0
      -0.086889
      0.190998
      6.966307
      6.464588
      octyl sulfate
      CCCCCCCCOS(=O)(=O)[O-]
      1-butyl-3-methylimidazolium
      CCCCn1cc[n+](c1)C
    

    

      4007
      0.0
      0.0
      -0.834889
      0.267534
      0.298575
      0.746789
      1.067328
      4.177223
      -0.267881
      0.744431
      ...
      0.0
      0.0
      1.633152
      0.190998
      6.964514
      6.484635
      octyl sulfate
      CCCCCCCCOS(=O)(=O)[O-]
      1-butyl-3-methylimidazolium
      CCCCn1cc[n+](c1)C
    

    

      4008
      0.0
      0.0
      -0.834889
      0.267534
      0.298575
      0.746789
      1.067328
      4.177223
      -0.267881
      0.744431
      ...
      0.0
      0.0
      1.633152
      0.190998
      6.964136
      6.484635
      octyl sulfate
      CCCCCCCCOS(=O)(=O)[O-]
      1-butyl-3-methylimidazolium
      CCCCn1cc[n+](c1)C
    

    

      4009
      0.0
      0.0
      -0.834889
      0.267534
      0.298575
      0.746789
      1.067328
      4.177223
      -0.267881
      0.744431
      ...
      0.0
      0.0
      1.633152
      0.190998
      6.959968
      6.484635
      octyl sulfate
      CCCCCCCCOS(=O)(=O)[O-]
      1-butyl-3-methylimidazolium
      CCCCn1cc[n+](c1)C
    

    

      4010
      0.0
      0.0
      -0.834889
      0.267534
      0.298575
      0.746789
      1.067328
      4.177223
      -0.267881
      0.744431
      ...
      0.0
      0.0
      -0.774906
      0.190998
      6.968756
      6.456770
      octyl sulfate
      CCCCCCCCOS(=O)(=O)[O-]
      1-butyl-3-methylimidazolium
      CCCCn1cc[n+](c1)C
    

    

      4011
      0.0
      0.0
      -0.834889
      0.267534
      0.298575
      0.746789
      1.067328
      4.177223
      -0.267881
      0.744431
      ...
      0.0
      0.0
      -0.602902
      0.190998
      6.968192
      6.458338
      octyl sulfate
      CCCCCCCCOS(=O)(=O)[O-]
      1-butyl-3-methylimidazolium
      CCCCn1cc[n+](c1)C
    

    

      4012
      0.0
      0.0
      -0.834889
      0.267534
      0.298575
      0.746789
      1.067328
      4.177223
      -0.267881
      0.744431
      ...
      0.0
      0.0
      -0.430898
      0.190998
      6.967532
      6.459904
      octyl sulfate
      CCCCCCCCOS(=O)(=O)[O-]
      1-butyl-3-methylimidazolium
      CCCCn1cc[n+](c1)C
    

    

      4013
      0.0
      0.0
      -0.834889
      0.267534
      0.298575
      0.746789
      1.067328
      4.177223
      -0.267881
      0.744431
      ...
      0.0
      0.0
      -0.258894
      0.190998
      6.966873
      6.463029
      octyl sulfate
      CCCCCCCCOS(=O)(=O)[O-]
      1-butyl-3-methylimidazolium
      CCCCn1cc[n+](c1)C
    

    

      4014
      0.0
      0.0
      -0.834889
      0.267534
      0.298575
      0.746789
      1.067328
      4.177223
      -0.267881
      0.744431
      ...
      0.0
      0.0
      0.085115
      0.190998
      6.965647
      6.466145
      octyl sulfate
      CCCCCCCCOS(=O)(=O)[O-]
      1-butyl-3-methylimidazolium
      CCCCn1cc[n+](c1)C
    

    

      4015
      0.0
      0.0
      -0.834889
      0.267534
      0.298575
      0.746789
      1.067328
      4.177223
      -0.267881
      0.744431
      ...
      0.0
      0.0
      0.257119
      0.190998
      6.964986
      6.469250
      octyl sulfate
      CCCCCCCCOS(=O)(=O)[O-]
      1-butyl-3-methylimidazolium
      CCCCn1cc[n+](c1)C
    

    

      4016
      0.0
      0.0
      -0.834889
      0.267534
      0.298575
      0.746789
      1.067328
      4.177223
      -0.267881
      0.744431
      ...
      0.0
      0.0
      0.429123
      0.190998
      6.964419
      6.470800
      octyl sulfate
      CCCCCCCCOS(=O)(=O)[O-]
      1-butyl-3-methylimidazolium
      CCCCn1cc[n+](c1)C
    

    

      4017
      0.0
      0.0
      -0.834889
      0.267534
      0.298575
      0.746789
      1.067328
      4.177223
      -0.267881
      0.744431
      ...
      0.0
      0.0
      0.601127
      0.190998
      6.963757
      6.472346
      octyl sulfate
      CCCCCCCCOS(=O)(=O)[O-]
      1-butyl-3-methylimidazolium
      CCCCn1cc[n+](c1)C
    

    

      4018
      0.0
      0.0
      -0.834889
      0.267534
      0.298575
      0.746789
      1.067328
      4.177223
      -0.267881
      0.744431
      ...
      0.0
      0.0
      0.945135
      0.190998
      6.962528
      6.476972
      octyl sulfate
      CCCCCCCCOS(=O)(=O)[O-]
      1-butyl-3-methylimidazolium
      CCCCn1cc[n+](c1)C
    

    

      4019
      0.0
      0.0
      -0.834889
      0.267534
      0.298575
      0.746789
      1.067328
      4.177223
      -0.267881
      0.744431
      ...
      0.0
      0.0
      1.117140
      0.190998
      6.961865
      6.478510
      octyl sulfate
      CCCCCCCCOS(=O)(=O)[O-]
      1-butyl-3-methylimidazolium
      CCCCn1cc[n+](c1)C
    

    

      4020
      0.0
      0.0
      -0.834889
      0.267534
      0.298575
      0.746789
      1.067328
      4.177223
      -0.267881
      0.744431
      ...
      0.0
      0.0
      1.289144
      0.190998
      6.961296
      6.481577
      octyl sulfate
      CCCCCCCCOS(=O)(=O)[O-]
      1-butyl-3-methylimidazolium
      CCCCn1cc[n+](c1)C
    

    

      4021
      0.0
      0.0
      -0.834889
      0.267534
      0.298575
      0.746789
      1.067328
      4.177223
      -0.267881
      0.744431
      ...
      0.0
      0.0
      1.461148
      0.190998
      6.960632
      6.483107
      octyl sulfate
      CCCCCCCCOS(=O)(=O)[O-]
      1-butyl-3-methylimidazolium
      CCCCn1cc[n+](c1)C
    

    

      4022
      0.0
      0.0
      -0.834889
      0.267534
      0.298575
      0.746789
      1.067328
      4.177223
      -0.267881
      0.744431
      ...
      0.0
      0.0
      1.805156
      0.190998
      6.959399
      6.487684
      octyl sulfate
      CCCCCCCCOS(=O)(=O)[O-]
      1-butyl-3-methylimidazolium
      CCCCn1cc[n+](c1)C
    

    

      4023
      0.0
      0.0
      -0.834889
      0.267534
      0.298575
      0.746789
      1.067328
      4.177223
      -0.267881
      0.744431
      ...
      0.0
      0.0
      1.977160
      0.190998
      6.958734
      6.489205
      octyl sulfate
      CCCCCCCCOS(=O)(=O)[O-]
      1-butyl-3-methylimidazolium
      CCCCn1cc[n+](c1)C
    

    

      4024
      0.0
      0.0
      0.104718
      -0.449648
      -0.193163
      0.746789
      -0.800247
      -0.833493
      -0.264610
      -0.809217
      ...
      0.0
      0.0
      -0.086889
      0.190998
      7.217150
      5.693732
      hydrogen sulfate
      OS(=O)(=O)[O-]
      1-ethyl-3-methylimidazolium
      CCn1cc[n+](c1)C
    

    

      4025
      0.0
      0.0
      0.104718
      -0.449648
      -0.193163
      0.746789
      -0.800247
      -0.833493
      -0.264610
      -0.809217
      ...
      0.0
      0.0
      -0.086889
      0.190998
      7.218397
      5.693732
      hydrogen sulfate
      OS(=O)(=O)[O-]
      1-ethyl-3-methylimidazolium
      CCn1cc[n+](c1)C
    

    

      4026
      0.0
      0.0
      0.104718
      -0.449648
      -0.193163
      0.746789
      -0.800247
      -0.833493
      -0.264610
      -0.809217
      ...
      0.0
      0.0
      -0.086889
      0.190998
      7.217201
      5.693732
      hydrogen sulfate
      OS(=O)(=O)[O-]
      1-ethyl-3-methylimidazolium
      CCn1cc[n+](c1)C
    

    

      4027
      0.0
      0.0
      0.104718
      -0.449648
      -0.193163
      0.746789
      -0.800247
      -0.833493
      -0.264610
      -0.809217
      ...
      0.0
      0.0
      1.633152
      0.190998
      7.212516
      5.710427
      hydrogen sulfate
      OS(=O)(=O)[O-]
      1-ethyl-3-methylimidazolium
      CCn1cc[n+](c1)C
    

    

      4028
      0.0
      0.0
      0.104718
      -0.449648
      -0.193163
      0.746789
      -0.800247
      -0.833493
      -0.264610
      -0.809217
      ...
      0.0
      0.0
      1.633152
      0.190998
      7.213621
      5.710427
      hydrogen sulfate
      OS(=O)(=O)[O-]
      1-ethyl-3-methylimidazolium
      CCn1cc[n+](c1)C
    

    

      4029
      0.0
      0.0
      0.104718
      -0.449648
      -0.193163
      0.746789
      -0.800247
      -0.833493
      -0.264610
      -0.809217
      ...
      0.0
      0.0
      1.633152
      0.190998
      7.212958
      5.710427
      hydrogen sulfate
      OS(=O)(=O)[O-]
      1-ethyl-3-methylimidazolium
      CCn1cc[n+](c1)C
    

  



4030 rows × 196 columns



















In [14]:



    


(devmodel.Data['smiles-anion'].unique())



    


















    
Out[14]:








array(['[B-](F)(F)(F)F', 'F[P-](F)(F)(F)(F)F', 'N#C[B-](C#N)(C#N)C#N',
       'C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F', 'C(#N)[N-]C#N',
       'C(F)(F)(F)S(=O)(=O)[O-]', 'CS(=O)(=O)[O-]', 'COS(=O)(=O)[O-]',
       '[I-]', 'C(#N)[C-](C#N)C#N', 'C(#N)[S-]', 'CC(=O)[O-]', '[Cl-]',
       '[Br-]', 'CC(CC(C)(C)C)CP(=O)(CC(C)CC(C)(C)C)[O-]',
       'COP(=O)([O-])OC', 'CCCCC(=O)[O-]', 'CCCC(=O)[O-]', 'CCC(=O)[O-]',
       'CCOP(=O)([O-])OCC', 'C(=[N-])=NC#N', '[N+](=O)([O-])[O-]',
       'C(=O)(C(F)(F)F)[O-]', 'C(CS(=O)(=O)[O-])N',
       'C(CCN)C[C@@H](C(=O)[O-])N', 'C[C@H]([C@@H](C(=O)[O-])N)O',
       'C([C@@H](C(=O)[O-])N)S', 'CC(C)[C@@H](C(=O)[O-])N',
       'C(C(F)(F)[P-](C(C(F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)(F)F)(F)(F)F',
       'FC(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F', 'C([C@@H](C(=O)[O-])N)O',
       'C1C[C@H](NC1)C(=O)[O-]', 'CCOS(=O)(=O)[O-]', 'C1=CC=C(C=C1)[O-]',
       'CCCCCCCCOS(=O)(=O)[O-]', 'OS(=O)(=O)[O-]'], dtype=object)

















In [3]:



    


devmodel.Data.head()



    


















    
Out[3]:











  
    

      
      steiger-anion
      Marsili Partial Charges-anion
      BalabanJ-anion
      BertzCT-anion
      Ipc-anion
      HallKierAlpha-anion
      Kappa1-anion
      Kappa2-anion
      Kappa3-anion
      Chi0-anion
      ...
      VSA_EState9-cation
      VSA_EState10-cation
      Topliss fragments-cation
      Temperature, K
      Pressure, kPa
      Specific density, kg/m<SUP>3</SUP>
      name-anion
      smiles-anion
      name-cation
      smiles-cation
    

  
  
    

      0
      0.0
      0.0
      -0.547513
      -0.934312
      -0.064
      0.404019
      -0.685285
      -1.007495
      -0.246189
      -0.651482
      ...
      0.202674
      0.000429
      0.0
      -0.811297
      0.403571
      7.091026
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-butyl-2-methylpyridinium
      CCCC[n+]1ccc(cc1)C
    

    

      1
      0.0
      0.0
      -0.547513
      -0.934312
      -0.064
      0.404019
      -0.685285
      -1.007495
      -0.246189
      -0.651482
      ...
      0.202674
      0.000429
      0.0
      -0.811297
      0.403571
      7.091908
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-butyl-2-methylpyridinium
      CCCC[n+]1ccc(cc1)C
    

    

      2
      0.0
      0.0
      -0.547513
      -0.934312
      -0.064
      0.404019
      -0.685285
      -1.007495
      -0.246189
      -0.651482
      ...
      0.202674
      0.000429
      0.0
      -0.811297
      0.403571
      7.092158
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-butyl-2-methylpyridinium
      CCCC[n+]1ccc(cc1)C
    

    

      3
      0.0
      0.0
      -0.547513
      -0.934312
      -0.064
      0.404019
      -0.685285
      -1.007495
      -0.246189
      -0.651482
      ...
      0.202674
      0.000429
      0.0
      -0.811297
      0.403571
      7.091226
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-butyl-2-methylpyridinium
      CCCC[n+]1ccc(cc1)C
    

    

      4
      0.0
      0.0
      -0.547513
      -0.934312
      -0.064
      0.404019
      -0.685285
      -1.007495
      -0.246189
      -0.651482
      ...
      0.202674
      0.000429
      0.0
      -0.811297
      0.403571
      7.091884
      tetrafluoroborate
      [B-](F)(F)(F)F
      1-butyl-2-methylpyridinium
      CCCC[n+]1ccc(cc1)C
    

  



5 rows × 195 columns



















In [4]:



    


from keras.layers import Dense, Dropout, Input
from keras.models import Model, Sequential
from keras.optimizers import Nadam
from keras.callbacks import EarlyStopping

early = EarlyStopping(monitor='mean_squared_error', patience=50, verbose=1)

X_train, Y_train, X_test, Y_test = salty.devmodel_to_array\
    (devmodel, train_fraction=0.8)
model = Sequential()
model.add(Dense(100, activation='relu', input_dim=X_train.shape[1]))
model.add(Dense(100, activation='relu', input_dim=X_train.shape[1]))
model.add(Dropout(0.5))
model.add(Dense(1, activation='linear'))
model.compile(optimizer="adam",
              loss="mean_squared_error",
              metrics=['mse'])
model.fit(X_train,Y_train,epochs=10000,verbose=False,callbacks=[early])
scores = model.evaluate(X_test, Y_test) 
print("%s: %.2f%%" % (model.metrics_names[1], scores[1]*100))



    


















    






/home/wesleybeckner/anaconda3/envs/py36/lib/python3.6/site-packages/h5py/__init__.py:36: FutureWarning: Conversion of the second argument of issubdtype from `float` to `np.floating` is deprecated. In future, it will be treated as `np.float64 == np.dtype(float).type`.
  from ._conv import register_converters as _register_converters
Using TensorFlow backend.










    






Epoch 00324: early stopping
3116/3116 [==============================] - 0s 41us/step
mean_squared_error: 0.01%

















In [5]:



    


X=X_test
Y=Y_test
with plt.style.context('seaborn-whitegrid'):
    fig=plt.figure(figsize=(5,5), dpi=300)
    ax=fig.add_subplot(111)
    minval = np.min([np.exp(model.predict(X)[:]), np.exp(Y)[:]])
    maxval = np.max([np.exp(model.predict(X)[:]), np.exp(Y)[:]])
    buffer = (maxval - minval) / 100 * 2
    minval = minval - buffer
    maxval = maxval + buffer
    ax.plot([minval, maxval], [minval, maxval], linestyle="-",
            label=None, c="black", linewidth=1)
    ax.plot(np.exp(Y)[:],np.exp(model.predict(X))[:],\
            marker="*",linestyle="",alpha=0.4)
    ax.set_ylabel("Predicted $C_{pt}$ $(K/J/mol)$")
    ax.set_xlabel("Actual $C_{pt}$ $(K/J/mol)$")
    ax.grid()
    plt.tight_layout()



    


















    
























In [6]:



    


#save_model("viscosity", model, devmodel, path="../salty/data/")



    











In [7]:



    


#looks good, let's save this bad boi
def save_model(name, model, devmodel, path=None):
    if path:
        model.save("{}{}_qspr.h5".format(path, name))
        devmodel.Data_summary.to_csv("{}{}_summ.csv".format(path, name))
        devmodel.Coef_data.to_csv("{}{}_desc.csv".format(path, name), index=False)
    else:
        model.save("{}_qspr.h5".format(name))
        devmodel.Data_summary.to_csv("{}_summ.csv".format(name))
        devmodel.Coef_data.to_csv("{}_desc.csv".format(name), index=False)



    











In [4]:



    


pd.read_csv("../salty/data/density_desc.csv")



    


















    
Out[4]:











  
    

      
      steiger-anion
      Marsili Partial Charges-anion
      BalabanJ-anion
      BertzCT-anion
      Ipc-anion
      HallKierAlpha-anion
      Kappa1-anion
      Kappa2-anion
      Kappa3-anion
      Chi0-anion
      ...
      VSA_EState4-cation
      VSA_EState5-cation
      VSA_EState6-cation
      VSA_EState7-cation
      VSA_EState8-cation
      VSA_EState9-cation
      VSA_EState10-cation
      Topliss fragments-cation
      Temperature, K
      Pressure, kPa
    

  
  
    

      0
      777.0
      777.0
      3.733904
      151.962372
      984.463825
      -0.374538
      7.944294
      2.275198
      58769.601324
      7.079242
      ...
      0.0
      0.0
      0.0
      0.0
      3.101044
      16.233092
      -0.004455
      777.0
      305.253099
      101.168442
    

    

      1
      1.0
      1.0
      1.379774
      149.342354
      17048.352163
      0.446280
      4.809766
      1.471130
      230803.404002
      4.174735
      ...
      1.0
      1.0
      1.0
      1.0
      2.251087
      7.054571
      0.240889
      1.0
      5.793918
      0.377976
    

  



2 rows × 190 columns



















In [3]:



    


import pandas as pd
pd.read_csv("../salty/data/density_summ.csv")



    


















    
Out[3]:











  
    

      
      Unnamed: 0
      0
    

  
  
    

      0
      Unique salts
      461
    

    

      1
      Cations
      array(['CCCC[n+]1ccc(cc1)C', 'CCCn1cc[n+](c1C)...
    

    

      2
      Anions
      array(['[B-](F)(F)(F)F', 'F[P-](F)(F)(F)(F)F',...
    

    

      3
      Total datapoints
      5631
    

    

      4
      density
      871.3 - 1709.32
    

    

      5
      Temperature range (K)
      100.0 - 101.33
    

    

      6
      Pressure range (kPa)
      297.05 - 315.91

Content source: wesleybeckner/salty

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