

This file contains example of DCW-calculation

SMILES:  n1n[nH]cc1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Set (*):   training +; invisible training -; calibration #
Number of structure 1
CAS  1
Number of Monte Carlo optimization probe 3
Threshold 5
SMILES is used in the model

ID is the number of SMILES attribute (SA) in global list of SA
CW(SA) is the correlation weight for SA
NT is the number of SA in training set
NiT is the number of SA in invisible training set
NC is the number of SA in calibration set

 Structural :            :     :     :     :    
  attribute :   CW(SA)   : ID  : NT  : NiT : NC 
    (SA)    :            :     :     :     :    

[nH]........:      1.9461:   77:    6:    4:    7
[N+]........:     -0.6313:   70:   61:   70:   63
[O-]........:      0.0673:   72:   61:   71:   63
[N+]........:     -0.6313:   70:   61:   70:   63
[O-]........:      0.0673:   72:   61:   71:   63
[N+]........:     -0.6313:   70:   61:   70:   63
[O-]........:      0.0673:   72:   61:   71:   63
n...........:     -0.8523:   93:   25:   27:   25
1...........:      0.3412:    7:   70:   76:   64
n...........:     -0.8523:   93:   25:   27:   25
c...........:      0.2219:   79:   58:   57:   50
c...........:      0.2219:   79:   58:   57:   50
1...........:      0.3412:    7:   70:   76:   64
N...........:     -0.1070:   44:   80:   68:   68
c...........:      0.2219:   79:   58:   57:   50
1...........:      0.3412:    7:   70:   76:   64
c...........:      0.2219:   79:   58:   57:   50
(...........:     -0.4858:    3:  102:  100:  100
c...........:      0.2219:   79:   58:   57:   50
c...........:      0.2219:   79:   58:   57:   50
(...........:     -0.4858:    3:  102:  100:  100
c...........:      0.2219:   79:   58:   57:   50
c...........:      0.2219:   79:   58:   57:   50
1...........:      0.3412:    7:   70:   76:   64
(...........:     -0.4858:    3:  102:  100:  100
=...........:     -0.0832:   21:  102:   99:  100
O...........:      0.0507:   53:  102:   99:  100
(...........:     -0.4858:    3:  102:  100:  100
(...........:     -0.4858:    3:  102:  100:  100
(...........:     -0.4858:    3:  102:  100:  100
=...........:     -0.0832:   21:  102:   99:  100
O...........:      0.0507:   53:  102:   99:  100
(...........:     -0.4858:    3:  102:  100:  100
(...........:     -0.4858:    3:  102:  100:  100
(...........:     -0.4858:    3:  102:  100:  100
=...........:     -0.0832:   21:  102:   99:  100
O...........:      0.0507:   53:  102:   99:  100
(...........:     -0.4858:    3:  102:  100:  100
n...1.......:     -0.6223:   94:   16:   17:   16
n...1.......:     -0.6223:   94:   16:   17:   16
n...c.......:      1.8525:  100:   16:   21:   20
c...c.......:      2.1240:   91:   43:   40:   34
c...1.......:     -0.4579:   81:   54:   54:   49
N...1.......:      1.7382:   46:   21:   21:   13
c...N.......:      2.2322:   87:   12:    9:    8
c...1.......:     -0.4579:   81:   54:   54:   49
c...1.......:     -0.4579:   81:   54:   54:   49
c...(.......:      1.1770:   78:   57:   56:   50
c...(.......:      1.1770:   78:   57:   56:   50
c...c.......:      2.1240:   91:   43:   40:   34
c...(.......:      1.1770:   78:   57:   56:   50
c...(.......:      1.1770:   78:   57:   56:   50
c...c.......:      2.1240:   91:   43:   40:   34
c...1.......:     -0.4579:   81:   54:   54:   49
1...(.......:     -0.4824:    6:   57:   59:   54
=...(.......:     -0.2905:   20:  102:   99:  100
O...=.......:     -0.4033:   57:  102:   99:   99
O...(.......:     -0.3491:   52:  102:   99:  100
(...(.......:     -0.3197:    2:   92:   92:   92
(...(.......:     -0.3197:    2:   92:   92:   92
=...(.......:     -0.2905:   20:  102:   99:  100
O...=.......:     -0.4033:   57:  102:   99:   99
O...(.......:     -0.3491:   52:  102:   99:  100
(...(.......:     -0.3197:    2:   92:   92:   92
(...(.......:     -0.3197:    2:   92:   92:   92
=...(.......:     -0.2905:   20:  102:   99:  100
O...=.......:     -0.4033:   57:  102:   99:   99
O...(.......:     -0.3491:   52:  102:   99:  100

DCW=      5.5637
