

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 1
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]........:      2.8015:   77:    8:    6:    4
[N+]........:     -0.6675:   70:   61:   62:   71
[O-]........:     -0.2363:   72:   61:   63:   71
[N+]........:     -0.6675:   70:   61:   62:   71
[O-]........:     -0.2363:   72:   61:   63:   71
[N+]........:     -0.6675:   70:   61:   62:   71
[O-]........:     -0.2363:   72:   61:   63:   71
n...........:     -1.2497:   93:   30:   25:   20
1...........:     -0.4324:    7:   68:   70:   71
n...........:     -1.2497:   93:   30:   25:   20
c...........:     -0.1479:   79:   57:   57:   50
c...........:     -0.1479:   79:   57:   57:   50
1...........:     -0.4324:    7:   68:   70:   71
N...........:     -0.4048:   44:   71:   72:   68
c...........:     -0.1479:   79:   57:   57:   50
1...........:     -0.4324:    7:   68:   70:   71
c...........:     -0.1479:   79:   57:   57:   50
(...........:     -0.2419:    3:  102:  100:  100
c...........:     -0.1479:   79:   57:   57:   50
c...........:     -0.1479:   79:   57:   57:   50
(...........:     -0.2419:    3:  102:  100:  100
c...........:     -0.1479:   79:   57:   57:   50
c...........:     -0.1479:   79:   57:   57:   50
1...........:     -0.4324:    7:   68:   70:   71
(...........:     -0.2419:    3:  102:  100:  100
=...........:     -0.4045:   21:  102:   99:  100
O...........:      0.2751:   53:  102:   99:  100
(...........:     -0.2419:    3:  102:  100:  100
(...........:     -0.2419:    3:  102:  100:  100
(...........:     -0.2419:    3:  102:  100:  100
=...........:     -0.4045:   21:  102:   99:  100
O...........:      0.2751:   53:  102:   99:  100
(...........:     -0.2419:    3:  102:  100:  100
(...........:     -0.2419:    3:  102:  100:  100
(...........:     -0.2419:    3:  102:  100:  100
=...........:     -0.4045:   21:  102:   99:  100
O...........:      0.2751:   53:  102:   99:  100
(...........:     -0.2419:    3:  102:  100:  100
n...1.......:      0.1026:   94:   18:   15:   15
n...1.......:      0.1026:   94:   18:   15:   15
n...c.......:      1.3698:  100:   20:   19:   15
c...c.......:      1.2740:   91:   42:   38:   33
c...1.......:      0.4717:   81:   54:   56:   45
N...1.......:      2.2604:   46:   16:   17:   19
c...N.......:         0.0:   87:    5:   10:   12
c...1.......:      0.4717:   81:   54:   56:   45
c...1.......:      0.4717:   81:   54:   56:   45
c...(.......:      1.3249:   78:   57:   57:   50
c...(.......:      1.3249:   78:   57:   57:   50
c...c.......:      1.2740:   91:   42:   38:   33
c...(.......:      1.3249:   78:   57:   57:   50
c...(.......:      1.3249:   78:   57:   57:   50
c...c.......:      1.2740:   91:   42:   38:   33
c...1.......:      0.4717:   81:   54:   56:   45
1...(.......:      0.5823:    6:   55:   57:   60
=...(.......:     -0.2656:   20:  102:   99:  100
O...=.......:     -0.2697:   57:  102:   99:  100
O...(.......:     -0.6498:   52:  102:   99:  100
(...(.......:     -0.4271:    2:   94:   95:   91
(...(.......:     -0.4271:    2:   94:   95:   91
=...(.......:     -0.2656:   20:  102:   99:  100
O...=.......:     -0.2697:   57:  102:   99:  100
O...(.......:     -0.6498:   52:  102:   99:  100
(...(.......:     -0.4271:    2:   94:   95:   91
(...(.......:     -0.4271:    2:   94:   95:   91
=...(.......:     -0.2656:   20:  102:   99:  100
O...=.......:     -0.2697:   57:  102:   99:  100
O...(.......:     -0.6498:   52:  102:   99:  100

DCW=      1.6273
