

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 7
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]........:      0.8511:   77:    8:    3:    6
[N+]........:     -0.5510:   70:   62:   58:   68
[O-]........:     -0.3149:   72:   62:   59:   68
[N+]........:     -0.5510:   70:   62:   58:   68
[O-]........:     -0.3149:   72:   62:   59:   68
[N+]........:     -0.5510:   70:   62:   58:   68
[O-]........:     -0.3149:   72:   62:   59:   68
n...........:     -1.4927:   93:   27:   22:   25
1...........:      1.1948:    7:   66:   70:   72
n...........:     -1.4927:   93:   27:   22:   25
c...........:      1.1491:   79:   56:   54:   57
c...........:      1.1491:   79:   56:   54:   57
1...........:      1.1948:    7:   66:   70:   72
N...........:     -0.4336:   44:   82:   72:   64
c...........:      1.1491:   79:   56:   54:   57
1...........:      1.1948:    7:   66:   70:   72
c...........:      1.1491:   79:   56:   54:   57
(...........:     -0.1003:    3:  102:  100:  100
c...........:      1.1491:   79:   56:   54:   57
c...........:      1.1491:   79:   56:   54:   57
(...........:     -0.1003:    3:  102:  100:  100
c...........:      1.1491:   79:   56:   54:   57
c...........:      1.1491:   79:   56:   54:   57
1...........:      1.1948:    7:   66:   70:   72
(...........:     -0.1003:    3:  102:  100:  100
=...........:     -0.6443:   21:  102:   99:  100
O...........:     -0.3822:   53:  102:   99:  100
(...........:     -0.1003:    3:  102:  100:  100
(...........:     -0.1003:    3:  102:  100:  100
(...........:     -0.1003:    3:  102:  100:  100
=...........:     -0.6443:   21:  102:   99:  100
O...........:     -0.3822:   53:  102:   99:  100
(...........:     -0.1003:    3:  102:  100:  100
(...........:     -0.1003:    3:  102:  100:  100
(...........:     -0.1003:    3:  102:  100:  100
=...........:     -0.6443:   21:  102:   99:  100
O...........:     -0.3822:   53:  102:   99:  100
(...........:     -0.1003:    3:  102:  100:  100
n...1.......:      0.0268:   94:   15:   13:   16
n...1.......:      0.0268:   94:   15:   13:   16
n...c.......:      0.5122:  100:   18:   17:   21
c...c.......:     -0.2841:   91:   40:   29:   45
c...1.......:      0.5177:   81:   52:   52:   55
N...1.......:      0.8797:   46:   21:   20:   13
c...N.......:      1.7386:   87:   14:    4:    9
c...1.......:      0.5177:   81:   52:   52:   55
c...1.......:      0.5177:   81:   52:   52:   55
c...(.......:     -0.0533:   78:   55:   53:   57
c...(.......:     -0.0533:   78:   55:   53:   57
c...c.......:     -0.2841:   91:   40:   29:   45
c...(.......:     -0.0533:   78:   55:   53:   57
c...(.......:     -0.0533:   78:   55:   53:   57
c...c.......:     -0.2841:   91:   40:   29:   45
c...1.......:      0.5177:   81:   52:   52:   55
1...(.......:     -0.2311:    6:   52:   54:   60
=...(.......:     -0.0442:   20:  102:   99:  100
O...=.......:     -0.4418:   57:  102:   99:   99
O...(.......:     -0.3741:   52:  102:   99:  100
(...(.......:     -0.4104:    2:   91:   92:   94
(...(.......:     -0.4104:    2:   91:   92:   94
=...(.......:     -0.0442:   20:  102:   99:  100
O...=.......:     -0.4418:   57:  102:   99:   99
O...(.......:     -0.3741:   52:  102:   99:  100
(...(.......:     -0.4104:    2:   91:   92:   94
(...(.......:     -0.4104:    2:   91:   92:   94
=...(.......:     -0.0442:   20:  102:   99:  100
O...=.......:     -0.4418:   57:  102:   99:   99
O...(.......:     -0.3741:   52:  102:   99:  100

DCW=      4.4601
