notebook.community

Edit and run 





In [1]:



    


import numpy as np
import pandas as pd
import matplotlib.pyplot as plt
%matplotlib inline
import math



    











In [2]:



    


data = pd.read_csv('HCEPDB/HCEPDB_moldata.csv')

Read the first 10 rows.





In [3]:



    


data.head(10)



    


















    
Out[3]:










  
    

      
      id
      SMILES_str
      stoich_str
      mass
      pce
      voc
      jsc
      e_homo_alpha
      e_gap_alpha
      e_lumo_alpha
      tmp_smiles_str
    

  
  
    

      0
      655365
      C1C=CC=C1c1cc2[se]c3c4occc4c4nsnc4c3c2cn1
      C18H9N3OSSe
      394.3151
      5.161953
      0.867601
      91.567575
      -5.467601
      2.022944
      -3.444656
      C1=CC=C(C1)c1cc2[se]c3c4occc4c4nsnc4c3c2cn1
    

    

      1
      1245190
      C1C=CC=C1c1cc2[se]c3c(ncc4ccccc34)c2c2=C[SiH2]...
      C22H15NSeSi
      400.4135
      5.261398
      0.504824
      160.401549
      -5.104824
      1.630750
      -3.474074
      C1=CC=C(C1)c1cc2[se]c3c(ncc4ccccc34)c2c2=C[SiH...
    

    

      2
      21847
      C1C=c2ccc3c4c[nH]cc4c4c5[SiH2]C(=Cc5oc4c3c2=C1...
      C24H17NOSi
      363.4903
      0.000000
      0.000000
      197.474780
      -4.539526
      1.462158
      -3.077368
      C1=CC=C(C1)C1=Cc2oc3c(c2[SiH2]1)c1c[nH]cc1c1cc...
    

    

      3
      65553
      [SiH2]1C=CC2=C1C=C([SiH2]2)C1=Cc2[se]ccc2[SiH2]1
      C12H12SeSi3
      319.4448
      6.138294
      0.630274
      149.887545
      -5.230274
      1.682250
      -3.548025
      C1=CC2=C([SiH2]1)C=C([SiH2]2)C1=Cc2[se]ccc2[Si...
    

    

      4
      720918
      C1C=c2c3ccsc3c3[se]c4cc(oc4c3c2=C1)C1=CC=CC1
      C20H12OSSe
      379.3398
      1.991366
      0.242119
      126.581347
      -4.842119
      1.809439
      -3.032680
      C1=CC=C(C1)c1cc2[se]c3c4sccc4c4=CCC=c4c3c2o1
    

    

      5
      1310744
      C1C=CC=C1c1cc2[se]c3c(c4nsnc4c4ccncc34)c2c2ccc...
      C24H13N3SSe
      454.4137
      5.605135
      0.951911
      90.622776
      -5.551911
      2.029717
      -3.522194
      C1=CC=C(C1)c1cc2[se]c3c(c4nsnc4c4ccncc34)c2c2c...
    

    

      6
      196637
      C1C=CC=C1c1cc2[se]c3cc4ccsc4cc3c2[se]1
      C17H10SSe2
      404.2520
      2.644436
      0.587932
      69.223461
      -5.187932
      2.201106
      -2.986827
      C1=CC=C(C1)c1cc2[se]c3cc4ccsc4cc3c2[se]1
    

    

      7
      262174
      C1C=CC=C1c1cc2[se]c3c4occc4c4cscc4c3c2[se]1
      C19H10OSSe2
      444.2730
      2.523057
      0.397670
      97.645325
      -4.997670
      1.982122
      -3.015548
      C1=CC=C(C1)c1cc2[se]c3c4occc4c4cscc4c3c2[se]1
    

    

      8
      393249
      C1C=CC=C1c1cc2[se]c3cc4cccnc4cc3c2c2ccccc12
      C24H15NSe
      396.3495
      3.115895
      0.869140
      55.174815
      -5.469140
      2.331815
      -3.137325
      C1=CC=C(C1)c1cc2[se]c3cc4cccnc4cc3c2c2ccccc12
    

    

      9
      35
      C1C2=C([SiH2]C=C2)C=C1c1cc2occc2c2cscc12
      C17H12OSSi
      292.4328
      2.743214
      0.387106
      109.062905
      -4.987106
      1.909966
      -3.077141
      C1=CC2=C([SiH2]1)C=C(C2)c1cc2occc2c2cscc12

Read the last 10 rows.





In [4]:



    


data.tail(10)



    


















    
Out[4]:










  
    

      
      id
      SMILES_str
      stoich_str
      mass
      pce
      voc
      jsc
      e_homo_alpha
      e_gap_alpha
      e_lumo_alpha
      tmp_smiles_str
    

  
  
    

      2322839
      1703911
      C1cc2c(ccc(-c3cccnc3)c2c1)-c1sc(-c2scc3cc[SiH2...
      C26H19NS2Si2
      465.7471
      4.881051
      0.657693
      114.218791
      -5.257693
      1.876279
      -3.381414
      c1sc(c2[SiH2]ccc12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
    

    

      2322840
      1814506
      [SiH2]1ccc2csc(c12)-c1sc(-c2sc(c3[SiH2]ccc23)-...
      C23H16N2S3Si2
      472.7634
      3.353182
      0.461167
      111.904241
      -5.061167
      1.892000
      -3.169167
      c1sc(c2[SiH2]ccc12)-c1sc(-c2sc(c3[SiH2]ccc23)-...
    

    

      2322841
      2559314
      [SiH2]1ccc2csc(c12)-c1sc(-c2sc(c3[SiH2]ccc23)-...
      C23H15NOS3Si2
      473.7475
      4.263377
      0.688326
      95.325067
      -5.288326
      1.998713
      -3.289613
      c1sc(c2[SiH2]ccc12)-c1sc(-c2sc(c3[SiH2]ccc23)-...
    

    

      2322842
      2351086
      [SiH2]1ccc2csc(c12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
      C24H16N2S3Si2
      484.7744
      6.662663
      0.850060
      120.627407
      -5.450060
      1.839686
      -3.610374
      c1sc(c2[SiH2]ccc12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
    

    

      2322843
      1712111
      [SiH2]1ccc2csc(c12)-c1sc(-c2sc(-c3scc4ccsc34)c...
      C24H12OS6Si
      536.8398
      2.951709
      0.279912
      162.292795
      -4.879912
      1.615145
      -3.264767
      c1sc(c2[SiH2]ccc12)-c1sc(-c2sc(-c3scc4ccsc34)c...
    

    

      2322844
      2543603
      [SiH2]1ccc2csc(c12)-c1sc(c2[SiH2]ccc12)-c1cnc(...
      C22H14N4S3Si2
      486.7506
      0.000000
      0.000000
      0.000000
      -5.632512
      1.454082
      -4.178430
      c1sc(c2[SiH2]ccc12)-c1sc(c2[SiH2]ccc12)-c1cnc(...
    

    

      2322845
      2304057
      [SiH2]1ccc2csc(c12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
      C22H14N4S3Si2
      486.7506
      9.335485
      1.120744
      128.197094
      -5.720744
      1.798600
      -3.922144
      c1sc(c2[SiH2]ccc12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
    

    

      2322846
      2007035
      [SiH2]1ccc2csc(c12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
      C26H18S3Si2
      482.7982
      2.498209
      0.834995
      46.046052
      -5.434995
      2.433160
      -3.001835
      c1sc(c2[SiH2]ccc12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
    

    

      2322847
      1961981
      C1ccc2c1c(sc2-c1scc2cc[SiH2]c12)-c1ccc(cc1)-c1...
      C25H16S3SeSi
      519.6454
      2.679067
      0.659243
      62.544032
      -5.259243
      2.258468
      -3.000775
      c1sc(c2[SiH2]ccc12)-c1sc(c2Cccc12)-c1ccc(cc1)-...
    

    

      2322848
      2754558
      [SiH2]1ccc2csc(c12)-c1sc(-c2sc(-c3scc4ccsc34)c...
      C24H13NOS5Si
      519.7887
      1.272400
      0.102802
      190.489616
      -4.702802
      1.490950
      -3.211851
      c1sc(c2[SiH2]ccc12)-c1sc(-c2sc(-c3scc4ccsc34)c...

Show the number of elements.





In [5]:



    


data.shape



    


















    
Out[5]:








(2322849, 11)

Show the column names.





In [6]:



    


data.columns



    


















    
Out[6]:








Index(['id', 'SMILES_str', 'stoich_str', 'mass', 'pce', 'voc', 'jsc',
       'e_homo_alpha', 'e_gap_alpha', 'e_lumo_alpha', 'tmp_smiles_str'],
      dtype='object')

Make id column the index.





In [7]:



    


data.set_index('id').head(5)



    


















    
Out[7]:










  
    

      
      SMILES_str
      stoich_str
      mass
      pce
      voc
      jsc
      e_homo_alpha
      e_gap_alpha
      e_lumo_alpha
      tmp_smiles_str
    

    

      id
      
      
      
      
      
      
      
      
      
      
    

  
  
    

      655365
      C1C=CC=C1c1cc2[se]c3c4occc4c4nsnc4c3c2cn1
      C18H9N3OSSe
      394.3151
      5.161953
      0.867601
      91.567575
      -5.467601
      2.022944
      -3.444656
      C1=CC=C(C1)c1cc2[se]c3c4occc4c4nsnc4c3c2cn1
    

    

      1245190
      C1C=CC=C1c1cc2[se]c3c(ncc4ccccc34)c2c2=C[SiH2]...
      C22H15NSeSi
      400.4135
      5.261398
      0.504824
      160.401549
      -5.104824
      1.630750
      -3.474074
      C1=CC=C(C1)c1cc2[se]c3c(ncc4ccccc34)c2c2=C[SiH...
    

    

      21847
      C1C=c2ccc3c4c[nH]cc4c4c5[SiH2]C(=Cc5oc4c3c2=C1...
      C24H17NOSi
      363.4903
      0.000000
      0.000000
      197.474780
      -4.539526
      1.462158
      -3.077368
      C1=CC=C(C1)C1=Cc2oc3c(c2[SiH2]1)c1c[nH]cc1c1cc...
    

    

      65553
      [SiH2]1C=CC2=C1C=C([SiH2]2)C1=Cc2[se]ccc2[SiH2]1
      C12H12SeSi3
      319.4448
      6.138294
      0.630274
      149.887545
      -5.230274
      1.682250
      -3.548025
      C1=CC2=C([SiH2]1)C=C([SiH2]2)C1=Cc2[se]ccc2[Si...
    

    

      720918
      C1C=c2c3ccsc3c3[se]c4cc(oc4c3c2=C1)C1=CC=CC1
      C20H12OSSe
      379.3398
      1.991366
      0.242119
      126.581347
      -4.842119
      1.809439
      -3.032680
      C1=CC=C(C1)c1cc2[se]c3c4sccc4c4=CCC=c4c3c2o1

Show the data types of each column.





In [8]:



    


data.dtypes



    


















    
Out[8]:








id                  int64
SMILES_str         object
stoich_str         object
mass              float64
pce               float64
voc               float64
jsc               float64
e_homo_alpha      float64
e_gap_alpha       float64
e_lumo_alpha      float64
tmp_smiles_str     object
dtype: object

Start to manage data.

Now I try to calculate the standard diviation of the mass.





In [9]:



    


data['(xi-x)^2'] = (data['mass'] - data['mass'].mean())**2
data.head()



    


















    
Out[9]:










  
    

      
      id
      SMILES_str
      stoich_str
      mass
      pce
      voc
      jsc
      e_homo_alpha
      e_gap_alpha
      e_lumo_alpha
      tmp_smiles_str
      (xi-x)^2
    

  
  
    

      0
      655365
      C1C=CC=C1c1cc2[se]c3c4occc4c4nsnc4c3c2cn1
      C18H9N3OSSe
      394.3151
      5.161953
      0.867601
      91.567575
      -5.467601
      2.022944
      -3.444656
      C1=CC=C(C1)c1cc2[se]c3c4occc4c4nsnc4c3c2cn1
      451.517873
    

    

      1
      1245190
      C1C=CC=C1c1cc2[se]c3c(ncc4ccccc34)c2c2=C[SiH2]...
      C22H15NSeSi
      400.4135
      5.261398
      0.504824
      160.401549
      -5.104824
      1.630750
      -3.474074
      C1=CC=C(C1)c1cc2[se]c3c(ncc4ccccc34)c2c2=C[SiH...
      229.539163
    

    

      2
      21847
      C1C=c2ccc3c4c[nH]cc4c4c5[SiH2]C(=Cc5oc4c3c2=C1...
      C24H17NOSi
      363.4903
      0.000000
      0.000000
      197.474780
      -4.539526
      1.462158
      -3.077368
      C1=CC=C(C1)C1=Cc2oc3c(c2[SiH2]1)c1c[nH]cc1c1cc...
      2711.675432
    

    

      3
      65553
      [SiH2]1C=CC2=C1C=C([SiH2]2)C1=Cc2[se]ccc2[SiH2]1
      C12H12SeSi3
      319.4448
      6.138294
      0.630274
      149.887545
      -5.230274
      1.682250
      -3.548025
      C1=CC2=C([SiH2]1)C=C([SiH2]2)C1=Cc2[se]ccc2[Si...
      9238.910207
    

    

      4
      720918
      C1C=c2c3ccsc3c3[se]c4cc(oc4c3c2=C1)C1=CC=CC1
      C20H12OSSe
      379.3398
      1.991366
      0.242119
      126.581347
      -4.842119
      1.809439
      -3.032680
      C1=CC=C(C1)c1cc2[se]c3c4sccc4c4=CCC=c4c3c2o1
      1312.196283
    

  




















In [39]:



    


SD = math.sqrt(sum(data['(xi-x)^2'])/data.shape[0])
M = data['mass'].mean()
print('SD = ',SD,', mean = ',M)



    


















    






SD =  59.853157780691824 , mean =  415.564049928

Group the data by the standard diviation of the mass.





In [55]:



    


data['mass_group'] = pd.cut(data['mass'],bins=[min(data['mass']),M-3*SD,M-2*SD,M-SD,M+SD,M+2*SD,M+3*SD,max(data['mass'])],labels=["<(-3SD)","-3SD~-2SD","-2SD~-SD","-SD~+SD","+SD~+2SD","+2SD~+3SD",">(+3SD)"])



    











In [56]:



    


data



    


















    
Out[56]:










  
    

      
      id
      SMILES_str
      stoich_str
      mass
      pce
      voc
      jsc
      e_homo_alpha
      e_gap_alpha
      e_lumo_alpha
      tmp_smiles_str
      (xi-x)^2
      mass_group
    

  
  
    

      0
      655365
      C1C=CC=C1c1cc2[se]c3c4occc4c4nsnc4c3c2cn1
      C18H9N3OSSe
      394.3151
      5.161953
      0.867601
      91.567575
      -5.467601
      2.022944
      -3.444656
      C1=CC=C(C1)c1cc2[se]c3c4occc4c4nsnc4c3c2cn1
      451.517873
      -SD~+SD
    

    

      1
      1245190
      C1C=CC=C1c1cc2[se]c3c(ncc4ccccc34)c2c2=C[SiH2]...
      C22H15NSeSi
      400.4135
      5.261398
      0.504824
      160.401549
      -5.104824
      1.630750
      -3.474074
      C1=CC=C(C1)c1cc2[se]c3c(ncc4ccccc34)c2c2=C[SiH...
      229.539163
      -SD~+SD
    

    

      2
      21847
      C1C=c2ccc3c4c[nH]cc4c4c5[SiH2]C(=Cc5oc4c3c2=C1...
      C24H17NOSi
      363.4903
      0.000000
      0.000000
      197.474780
      -4.539526
      1.462158
      -3.077368
      C1=CC=C(C1)C1=Cc2oc3c(c2[SiH2]1)c1c[nH]cc1c1cc...
      2711.675432
      -SD~+SD
    

    

      3
      65553
      [SiH2]1C=CC2=C1C=C([SiH2]2)C1=Cc2[se]ccc2[SiH2]1
      C12H12SeSi3
      319.4448
      6.138294
      0.630274
      149.887545
      -5.230274
      1.682250
      -3.548025
      C1=CC2=C([SiH2]1)C=C([SiH2]2)C1=Cc2[se]ccc2[Si...
      9238.910207
      -2SD~-SD
    

    

      4
      720918
      C1C=c2c3ccsc3c3[se]c4cc(oc4c3c2=C1)C1=CC=CC1
      C20H12OSSe
      379.3398
      1.991366
      0.242119
      126.581347
      -4.842119
      1.809439
      -3.032680
      C1=CC=C(C1)c1cc2[se]c3c4sccc4c4=CCC=c4c3c2o1
      1312.196283
      -SD~+SD
    

    

      5
      1310744
      C1C=CC=C1c1cc2[se]c3c(c4nsnc4c4ccncc34)c2c2ccc...
      C24H13N3SSe
      454.4137
      5.605135
      0.951911
      90.622776
      -5.551911
      2.029717
      -3.522194
      C1=CC=C(C1)c1cc2[se]c3c(c4nsnc4c4ccncc34)c2c2c...
      1509.295311
      -SD~+SD
    

    

      6
      196637
      C1C=CC=C1c1cc2[se]c3cc4ccsc4cc3c2[se]1
      C17H10SSe2
      404.2520
      2.644436
      0.587932
      69.223461
      -5.187932
      2.201106
      -2.986827
      C1=CC=C(C1)c1cc2[se]c3cc4ccsc4cc3c2[se]1
      127.962474
      -SD~+SD
    

    

      7
      262174
      C1C=CC=C1c1cc2[se]c3c4occc4c4cscc4c3c2[se]1
      C19H10OSSe2
      444.2730
      2.523057
      0.397670
      97.645325
      -4.997670
      1.982122
      -3.015548
      C1=CC=C(C1)c1cc2[se]c3c4occc4c4cscc4c3c2[se]1
      824.203814
      -SD~+SD
    

    

      8
      393249
      C1C=CC=C1c1cc2[se]c3cc4cccnc4cc3c2c2ccccc12
      C24H15NSe
      396.3495
      3.115895
      0.869140
      55.174815
      -5.469140
      2.331815
      -3.137325
      C1=CC=C(C1)c1cc2[se]c3cc4cccnc4cc3c2c2ccccc12
      369.198929
      -SD~+SD
    

    

      9
      35
      C1C2=C([SiH2]C=C2)C=C1c1cc2occc2c2cscc12
      C17H12OSSi
      292.4328
      2.743214
      0.387106
      109.062905
      -4.987106
      1.909966
      -3.077141
      C1=CC2=C([SiH2]1)C=C(C2)c1cc2occc2c2cscc12
      15161.304709
      -3SD~-2SD
    

    

      10
      1048612
      C1C=CC=C1C1=Cc2sc3cc4C=C[SiH2]c4cc3c2C1
      C18H14SSi
      290.4606
      2.408411
      0.431315
      85.937708
      -5.031315
      2.065850
      -2.965465
      C1=CC=C(C1)C1=Cc2sc3cc4C=C[SiH2]c4cc3c2C1
      15650.873184
      -3SD~-2SD
    

    

      11
      917542
      C1C=c2ccc3[se]c4c5[se]c(cc5[se]c4c3c2=C1)C1=CC...
      C20H12Se3
      489.1948
      2.843278
      0.302591
      144.614366
      -4.902591
      1.708198
      -3.194393
      C1=CC=C(C1)c1cc2[se]c3c([se]c4ccc5=CCC=c5c34)c...
      5421.487356
      +SD~+2SD
    

    

      12
      1441831
      C1C=CC=C1C1=Cc2ncc3c4[se]ccc4cnc3c2C1
      C18H12N2Se
      335.2668
      2.687240
      0.675497
      61.225278
      -5.275497
      2.270953
      -3.004544
      C1=CC=C(C1)C1=Cc2ncc3c4[se]ccc4cnc3c2C1
      6447.648346
      -2SD~-SD
    

    

      13
      1376296
      C1C=CC=C1C1=Cc2c(C1)c1[se]c3ccc4cscc4c3c1c1=C[...
      C24H16SSeSi
      443.5024
      2.844637
      0.189206
      231.387394
      -4.789206
      1.312334
      -3.476872
      C1=CC=C(C1)C1=Cc2c(C1)c1[se]c3ccc4cscc4c3c1c1=...
      780.551405
      -SD~+SD
    

    

      14
      1638442
      C1C=c2ccc3cnc4c5[SiH2]C(=Cc5c5nsnc5c4c3c2=C1)C...
      C23H15N3SSi
      393.5445
      6.462512
      0.602405
      165.105179
      -5.202405
      1.603165
      -3.599240
      C1=CC=C(C1)C1=Cc2c([SiH2]1)c1ncc3ccc4=CCC=c4c3...
      484.860579
      -SD~+SD
    

    

      15
      98350
      C1C=CC=C1C1=Cc2ccc3c4CC=Cc4c4cscc4c3c2[SiH2]1
      C22H16SSi
      340.5204
      2.631463
      0.410851
      98.573546
      -5.010851
      1.975707
      -3.035144
      C1=CC=C(C1)C1=Cc2ccc3c4CC=Cc4c4cscc4c3c2[SiH2]1
      5631.549395
      -2SD~-SD
    

    

      16
      2162747
      C1C=CC=C1C1=Cc2c([SiH2]1)c1c3c[nH]cc3c3ccc4=C[...
      C27H19NOSi2
      429.6251
      2.039158
      0.140744
      222.981280
      -4.740744
      1.361137
      -3.379607
      C1=CC=C(C1)C1=Cc2c([SiH2]1)c1c3c[nH]cc3c3ccc4=...
      197.713129
      -SD~+SD
    

    

      17
      557119
      C1C=c2c3C=C(Cc3c3occc3c2=C1)C1=CC=CC1
      C19H14O
      258.3186
      0.237205
      0.024962
      146.246545
      -4.624962
      1.700415
      -2.924547
      C1=CC=C(C1)C1=Cc2c(C1)c1occc1c1=CCC=c21
      24726.131523
      -3SD~-2SD
    

    

      18
      753728
      C1C=CC=C1C1=Cc2c([SiH2]1)c1cc3ncccc3cc1c1c[nH]...
      C22H16N2Si
      336.4684
      3.103831
      0.409504
      116.650708
      -5.009504
      1.863416
      -3.146088
      C1=CC=C(C1)C1=Cc2c([SiH2]1)c1cc3ncccc3cc1c1c[n...
      6256.121838
      -2SD~-SD
    

    

      19
      819265
      C1C=CC=C1C1=Cc2c([SiH2]1)c1c(c3cscc23)c2[se]cc...
      C23H16SSeSi2
      459.5774
      5.385253
      0.368606
      224.848916
      -4.968606
      1.352309
      -3.616298
      C1=CC=C(C1)C1=Cc2c([SiH2]1)c1c(c3cscc23)c2[se]...
      1937.174985
      -SD~+SD
    

    

      20
      1278019
      C1C=CC=C1C1=Cc2c([SiH2]1)c1c(c3[SiH2]C=Cc3c3=C...
      C23H18OSi3
      394.6522
      5.489489
      0.301242
      280.455932
      -4.901242
      1.135619
      -3.765623
      C1=CC=C(C1)C1=Cc2c([SiH2]1)c1c(c3[SiH2]C=Cc3c3...
      437.305467
      -SD~+SD
    

    

      21
      2096063
      C1C=CC=C1c1cc2[se]c3c(c2c2cscc12)c1ccccc1c1ccc...
      C27H14N2S2Se
      509.5136
      6.204093
      0.570055
      167.497914
      -5.170055
      1.593078
      -3.576977
      C1=CC=C(C1)c1cc2[se]c3c(c2c2cscc12)c1ccccc1c1c...
      8826.517959
      +SD~+2SD
    

    

      22
      2752585
      C1C=CC=C1C1=Cc2c(C1)c1c(c3c[nH]cc23)c2c3c[nH]c...
      C28H20N2Si
      412.5660
      0.000000
      0.000000
      198.749914
      -4.499447
      1.457208
      -3.042239
      C1=CC=C(C1)C1=Cc2c(C1)c1c(c3c[nH]cc23)c2c3c[nH...
      8.988303
      -SD~+SD
    

    

      23
      1572945
      C1C=CC=C1C1=Cc2[se]c3c4sccc4c4ccccc4c3c2C1
      C22H14SSe
      389.3786
      2.167252
      0.330623
      100.884304
      -4.930623
      1.961253
      -2.969370
      C1=CC=C(C1)C1=Cc2[se]c3c4sccc4c4ccccc4c3c2C1
      685.677788
      -SD~+SD
    

    

      24
      2359381
      C1C=CC=C1C1=Cc2c(C1)c1c3cscc3c3ccc4nsnc4c3c1c1...
      C26H14N2OS2
      434.5416
      4.112982
      0.299549
      211.318161
      -4.899549
      1.409229
      -3.490319
      C1=CC=C(C1)C1=Cc2c(C1)c1c3cscc3c3ccc4nsnc4c3c1...
      360.147407
      -SD~+SD
    

    

      25
      1540183
      C1C=CC=C1c1cc2[se]c3c([se]c4ccc5cscc5c34)c2cn1
      C20H11NSSe2
      455.2999
      3.212565
      0.683568
      72.329945
      -5.283568
      2.174712
      -3.108856
      C1=CC=C(C1)c1cc2[se]c3c([se]c4ccc5cscc5c34)c2cn1
      1578.937781
      -SD~+SD
    

    

      26
      1638500
      C1C=CC=C1c1cc2[se]c3ccc4ccccc4c3c2c2cocc12
      C23H14OSe
      385.3226
      3.088844
      0.482262
      98.573546
      -5.082262
      1.977235
      -3.105027
      C1=CC=C(C1)c1cc2[se]c3ccc4ccccc4c3c2c2cocc12
      914.545294
      -SD~+SD
    

    

      27
      2621542
      C1C=c2c3ccccc3c3c4ccccc4c4C=C(Cc4c3c2=C1)C1=CC...
      C29H20
      368.4770
      2.552886
      0.341115
      115.180406
      -4.941115
      1.872759
      -3.068355
      C1=CC=C(C1)C1=Cc2c(C1)c1c(c3ccccc23)c2ccccc2c2...
      2217.190271
      -SD~+SD
    

    

      28
      98411
      C1C=CC=C1c1cc2[se]c3cc4cccnc4cc3c2c2cscc12
      C22H13NSSe
      402.3777
      4.247356
      0.653960
      99.957476
      -5.253960
      1.967245
      -3.286715
      C1=CC=C(C1)c1cc2[se]c3cc4cccnc4cc3c2c2cscc12
      173.879824
      -SD~+SD
    

    

      29
      524398
      C1C=c2c3C=C([SiH2]c3c3ncc4ccc5nsnc5c4c3c2=C1)C...
      C23H15N3SSi
      393.5445
      5.860942
      0.497394
      181.348711
      -5.097394
      1.533947
      -3.563447
      C1=CC=C(C1)C1=Cc2c([SiH2]1)c1ncc3ccc4nsnc4c3c1...
      484.860579
      -SD~+SD
    

    

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

    

      2322819
      2705444
      [SiH2]1ccc2csc(c12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
      C25H17NS3Si2
      483.7863
      2.976815
      0.892533
      51.330433
      -5.492533
      2.373489
      -3.119045
      c1sc(c2[SiH2]ccc12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
      4654.275405
      +SD~+2SD
    

    

      2322820
      2925216
      [SiH2]1ccc2csc(c12)-c1sc(-c2sc(-c3scc4occc34)c...
      C24H12O2S5Si
      520.7728
      3.687312
      0.323482
      175.431612
      -4.923482
      1.558371
      -3.365111
      c1sc(c2[SiH2]ccc12)-c1sc(-c2sc(-c3scc4occc34)c...
      11068.881092
      +SD~+2SD
    

    

      2322821
      2742210
      [SiH2]1ccc2csc(c12)-c1sc(-c2sc(-c3scc4ccoc34)c...
      C24H12O2S5Si
      520.7728
      3.036407
      0.280599
      166.541080
      -4.880599
      1.596420
      -3.284179
      c1sc(c2[SiH2]ccc12)-c1sc(-c2sc(-c3scc4ccoc34)c...
      11068.881092
      +SD~+2SD
    

    

      2322822
      3092419
      [SiH2]1ccc2csc(c12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
      C23H15N3S3Si2
      485.7625
      5.766431
      1.000112
      88.737230
      -5.600112
      2.045365
      -3.554748
      c1sc(c2[SiH2]ccc12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
      4927.822392
      +SD~+2SD
    

    

      2322823
      1253317
      [SiH2]1ccc2csc(c12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
      C23H17NS2Si2
      427.6983
      2.569183
      1.021842
      38.695335
      -5.621842
      2.523390
      -3.098452
      c1sc(c2[SiH2]ccc12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
      147.240025
      -SD~+SD
    

    

      2322824
      1841096
      [SiH2]1ccc2csc(c12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
      C25H17NOS2Si2
      467.7193
      3.651471
      0.838712
      67.004278
      -5.438712
      2.220525
      -3.218187
      c1sc(c2[SiH2]ccc12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
      2720.170110
      -SD~+SD
    

    

      2322825
      2770889
      C1ccc2c1c(sc2-c1scc2cc[SiH2]c12)-c1ccc(-c2cccc...
      C26H17NS3Si
      467.7113
      3.294399
      0.667854
      75.917576
      -5.267854
      2.143414
      -3.124440
      c1sc(c2[SiH2]ccc12)-c1sc(c2Cccc12)-c1ccc(-c2cc...
      2719.335690
      -SD~+SD
    

    

      2322826
      1816522
      C1ccc2c1c(sc2-c1scc2cc[SiH2]c12)-c1sc(-c2ccccc...
      C25H16S4Si
      472.7514
      3.297434
      0.473489
      107.179926
      -5.073489
      1.921142
      -3.152347
      c1sc(c2[SiH2]ccc12)-c1sc(c2Cccc12)-c1sc(-c2ccc...
      3270.393008
      -SD~+SD
    

    

      2322827
      1810382
      [SiH2]1ccc2csc(c12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
      C25H17NOS2Si2
      467.7193
      3.581623
      0.762095
      72.329945
      -5.362095
      2.171842
      -3.190253
      c1sc(c2[SiH2]ccc12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
      2720.170110
      -SD~+SD
    

    

      2322828
      1648591
      [SiH2]1ccc2csc(c12)-c1sc(-c2sc(-c3scc4ccoc34)c...
      C24H12O3S4Si
      504.7058
      2.780562
      0.264955
      161.513282
      -4.864955
      1.618879
      -3.246076
      c1sc(c2[SiH2]ccc12)-c1sc(-c2sc(-c3scc4ccoc34)c...
      7946.251606
      +SD~+2SD
    

    

      2322829
      2705360
      [SiH2]1ccc2csc(c12)-c1sc(-c2sc(-c3scc4ccoc34)c...
      C24H13NO2S4Si
      503.7217
      1.063303
      0.087194
      187.679800
      -4.687194
      1.502985
      -3.184210
      c1sc(c2[SiH2]ccc12)-c1sc(-c2sc(-c3scc4ccoc34)c...
      7771.771266
      +SD~+2SD
    

    

      2322830
      2349009
      C1ccc2csc(c12)-c1ccc(cn1)-c1sc(-c2scc3cc[SiH2]...
      C24H17NS3Si2
      471.7753
      2.802896
      0.911719
      47.314404
      -5.511719
      2.421182
      -3.090538
      c1sc(c2[SiH2]ccc12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
      3159.704635
      -SD~+SD
    

    

      2322831
      3091107
      [SiH2]1ccc2csc(c12)-c1sc(-c2sc(-c3scc4ccsc34)c...
      C24H14OS5Si2
      534.8756
      3.770352
      0.412894
      140.537136
      -5.012894
      1.732059
      -3.280835
      c1sc(c2[SiH2]ccc12)-c1sc(-c2sc(-c3scc4ccsc34)c...
      14235.245980
      +SD~+2SD
    

    

      2322832
      8152
      [SiH2]1ccc2csc(c12)-c1sc(-c2scc3cc[se]c23)c2[s...
      C18H10S3Se2Si
      508.4810
      2.887419
      0.549016
      80.941730
      -5.149016
      2.101911
      -3.047105
      c1sc(c2[SiH2]ccc12)-c1sc(-c2scc3cc[se]c23)c2[s...
      8633.559611
      +SD~+2SD
    

    

      2322833
      1781722
      [SiH2]1ccc2csc(c12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
      C23H16N2S3Si2
      472.7634
      2.814019
      0.556938
      77.762059
      -5.156938
      2.127099
      -3.029839
      c1sc(c2[SiH2]ccc12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
      3271.765649
      -SD~+SD
    

    

      2322834
      2470223
      [SiH2]1ccc2csc(c12)-c1sc(-c2sc(-c3scc4sccc34)c...
      C24H13NS6Si
      535.8557
      2.445740
      0.207560
      181.348711
      -4.807560
      1.533100
      -3.274460
      c1sc(c2[SiH2]ccc12)-c1sc(-c2sc(-c3scc4sccc34)c...
      14470.081077
      +2SD~+3SD
    

    

      2322835
      2469856
      C1ccc2c1c(sc2-c1sc(-c2scc3cc[SiH2]c23)c2ccoc12...
      C25H15NOS4Si
      501.7495
      2.143418
      0.227460
      145.026911
      -4.827460
      1.707258
      -3.120202
      c1sc(c2[SiH2]ccc12)-c1sc(-c2sc(c3Cccc23)-c2scc...
      7427.931804
      +SD~+2SD
    

    

      2322836
      1912803
      [SiH2]1ccc2csc(c12)-c1sc(-c2sc(-c3scc4ccoc34)c...
      C24H12O3S4Si
      504.7058
      2.656897
      0.274521
      148.952385
      -4.874521
      1.686757
      -3.187764
      c1sc(c2[SiH2]ccc12)-c1sc(-c2sc(-c3scc4ccoc34)c...
      7946.251606
      +SD~+2SD
    

    

      2322837
      1216485
      [SiH2]1ccc2csc(c12)-c1sc(c2[SiH2]ccc12)-c1cccc...
      C18H12N2S3Si2
      408.6768
      7.594213
      0.993521
      117.639554
      -5.593521
      1.857476
      -3.736045
      c1sc(c2[SiH2]ccc12)-c1sc(c2[SiH2]ccc12)-c1cccc...
      47.434212
      -SD~+SD
    

    

      2322838
      2619366
      C1cc2c(ccc(-c3ccccc3)c2c1)-c1sc(-c2scc3cc[SiH2...
      C28H20S2Si
      448.6840
      3.743223
      0.466049
      123.612430
      -5.066049
      1.824004
      -3.242045
      c1sc(c2[SiH2]ccc12)-c1sc(c2Cccc12)-c1ccc(-c2cc...
      1096.931093
      -SD~+SD
    

    

      2322839
      1703911
      C1cc2c(ccc(-c3cccnc3)c2c1)-c1sc(-c2scc3cc[SiH2...
      C26H19NS2Si2
      465.7471
      4.881051
      0.657693
      114.218791
      -5.257693
      1.876279
      -3.381414
      c1sc(c2[SiH2]ccc12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
      2518.338514
      -SD~+SD
    

    

      2322840
      1814506
      [SiH2]1ccc2csc(c12)-c1sc(-c2sc(c3[SiH2]ccc23)-...
      C23H16N2S3Si2
      472.7634
      3.353182
      0.461167
      111.904241
      -5.061167
      1.892000
      -3.169167
      c1sc(c2[SiH2]ccc12)-c1sc(-c2sc(c3[SiH2]ccc23)-...
      3271.765649
      -SD~+SD
    

    

      2322841
      2559314
      [SiH2]1ccc2csc(c12)-c1sc(-c2sc(c3[SiH2]ccc23)-...
      C23H15NOS3Si2
      473.7475
      4.263377
      0.688326
      95.325067
      -5.288326
      1.998713
      -3.289613
      c1sc(c2[SiH2]ccc12)-c1sc(-c2sc(c3[SiH2]ccc23)-...
      3385.313862
      -SD~+SD
    

    

      2322842
      2351086
      [SiH2]1ccc2csc(c12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
      C24H16N2S3Si2
      484.7744
      6.662663
      0.850060
      120.627407
      -5.450060
      1.839686
      -3.610374
      c1sc(c2[SiH2]ccc12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
      4790.072557
      +SD~+2SD
    

    

      2322843
      1712111
      [SiH2]1ccc2csc(c12)-c1sc(-c2sc(-c3scc4ccsc34)c...
      C24H12OS6Si
      536.8398
      2.951709
      0.279912
      162.292795
      -4.879912
      1.615145
      -3.264767
      c1sc(c2[SiH2]ccc12)-c1sc(-c2sc(-c3scc4ccsc34)c...
      14707.807555
      +2SD~+3SD
    

    

      2322844
      2543603
      [SiH2]1ccc2csc(c12)-c1sc(c2[SiH2]ccc12)-c1cnc(...
      C22H14N4S3Si2
      486.7506
      0.000000
      0.000000
      0.000000
      -5.632512
      1.454082
      -4.178430
      c1sc(c2[SiH2]ccc12)-c1sc(c2[SiH2]ccc12)-c1cnc(...
      5067.524911
      +SD~+2SD
    

    

      2322845
      2304057
      [SiH2]1ccc2csc(c12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
      C22H14N4S3Si2
      486.7506
      9.335485
      1.120744
      128.197094
      -5.720744
      1.798600
      -3.922144
      c1sc(c2[SiH2]ccc12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
      5067.524911
      +SD~+2SD
    

    

      2322846
      2007035
      [SiH2]1ccc2csc(c12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
      C26H18S3Si2
      482.7982
      2.498209
      0.834995
      46.046052
      -5.434995
      2.433160
      -3.001835
      c1sc(c2[SiH2]ccc12)-c1sc(c2[SiH2]ccc12)-c1ccc(...
      4520.430936
      +SD~+2SD
    

    

      2322847
      1961981
      C1ccc2c1c(sc2-c1scc2cc[SiH2]c12)-c1ccc(cc1)-c1...
      C25H16S3SeSi
      519.6454
      2.679067
      0.659243
      62.544032
      -5.259243
      2.258468
      -3.000775
      c1sc(c2[SiH2]ccc12)-c1sc(c2Cccc12)-c1ccc(cc1)-...
      10832.927433
      +SD~+2SD
    

    

      2322848
      2754558
      [SiH2]1ccc2csc(c12)-c1sc(-c2sc(-c3scc4ccsc34)c...
      C24H13NOS5Si
      519.7887
      1.272400
      0.102802
      190.489616
      -4.702802
      1.490950
      -3.211851
      c1sc(c2[SiH2]ccc12)-c1sc(-c2sc(-c3scc4ccsc34)c...
      10862.777683
      +SD~+2SD
    

  



2322849 rows × 13 columns



















In [57]:



    


pd.value_counts(data['mass_group'])



    


















    
Out[57]:








-SD~+SD      1603364
-2SD~-SD      323872
+SD~+2SD      290594
-3SD~-2SD      66373
+2SD~+3SD      34290
<(-3SD)         3144
>(+3SD)         1211
Name: mass_group, dtype: int64

Now I calculate how many data are wihtin 1 standard diviation, 2 standard diviatioa, and 3 standard diviation respectively.





In [58]:



    


1603364/data.shape[0]



    


















    
Out[58]:








0.690257524272994

















In [59]:



    


(1603364+323872+290594)/data.shape[0]



    


















    
Out[59]:








0.9547887098989215

















In [60]:



    


(1603364+323872+290594+66373+34290)/data.shape[0]



    


















    
Out[60]:








0.998124716673361

Though I didn't know what these data are, I found the mass of these chemicals are nearly normal distribution!





In [61]:



    


data.groupby(['mass_group'])['voc'].describe()



    


















    
Out[61]:








mass_group       
<(-3SD)     count    3.144000e+03
            mean     6.219819e-01
            std      4.210254e-01
            min      0.000000e+00
            25%      2.923413e-01
            50%      5.870970e-01
            75%      8.999475e-01
            max      2.178957e+00
-3SD~-2SD   count    6.637300e+04
            mean     6.665345e-01
            std      3.581035e-01
            min      0.000000e+00
            25%      4.086398e-01
            50%      6.538720e-01
            75%      9.035142e-01
            max      2.135583e+00
-2SD~-SD    count    3.238720e+05
            mean     6.320939e-01
            std      3.352676e-01
            min      0.000000e+00
            25%      3.982995e-01
            50%      6.221896e-01
            75%      8.524997e-01
            max      2.103816e+00
-SD~+SD     count    1.603364e+06
            mean     5.465694e-01
            std      2.958476e-01
            min      0.000000e+00
            25%      3.423544e-01
            50%      5.364526e-01
            75%      7.420294e-01
            max      1.991945e+00
+SD~+2SD    count    2.905940e+05
            mean     4.830717e-01
            std      2.730553e-01
            min      0.000000e+00
            25%      2.971842e-01
            50%      4.845037e-01
            75%      6.709221e-01
            max      1.713406e+00
+2SD~+3SD   count    3.429000e+04
            mean     4.177375e-01
            std      2.301736e-01
            min      0.000000e+00
            25%      2.761383e-01
            50%      4.348518e-01
            75%      5.779685e-01
            max      1.274693e+00
>(+3SD)     count    1.211000e+03
            mean     3.944460e-01
            std      1.581920e-01
            min      0.000000e+00
            25%      3.047716e-01
            50%      3.960159e-01
            75%      4.899024e-01
            max      8.624765e-01
Name: voc, dtype: float64

Get a plot voc v.s. grouped data





In [62]:



    


data.groupby(['mass_group'])['voc'].mean().plot()



    


















    
Out[62]:








<matplotlib.axes._subplots.AxesSubplot at 0x106070208>

Get another plot.





In [72]:



    


data.groupby(['mass_group'])['tmp_smiles_str'].count().plot().hist(20)



    


















    
Out[72]:








(array([ 0.,  0.,  0.,  0.,  0.,  1.,  0.,  0.,  0.,  0.]),
 array([ 19.5,  19.6,  19.7,  19.8,  19.9,  20. ,  20.1,  20.2,  20.3,
         20.4,  20.5]),
 <a list of 10 Patch objects>)

I found the distribution of the amount of 'tmp_smiles_str' is as same as what I got from doing 'mass', nearly normal distribution.





In [ ]:

Content source: danielfather7/teach_Python

Similar notebooks:

notebook.community | gallery | about