

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 4
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]........:      1.0829:   77:    7:    4:    8
[N+]........:     -0.7538:   70:   64:   66:   62
[O-]........:     -0.9255:   72:   64:   66:   63
[N+]........:     -0.7538:   70:   64:   66:   62
[O-]........:     -0.9255:   72:   64:   66:   63
[N+]........:     -0.7538:   70:   64:   66:   62
[O-]........:     -0.9255:   72:   64:   66:   63
n...........:      0.9363:   93:   27:   25:   25
1...........:      0.4755:    7:   71:   79:   61
n...........:      0.9363:   93:   27:   25:   25
c...........:     -0.0969:   79:   59:   60:   49
c...........:     -0.0969:   79:   59:   60:   49
1...........:      0.4755:    7:   71:   79:   61
N...........:      0.5277:   44:   82:   69:   68
c...........:     -0.0969:   79:   59:   60:   49
1...........:      0.4755:    7:   71:   79:   61
c...........:     -0.0969:   79:   59:   60:   49
(...........:     -0.7233:    3:  102:  100:  100
c...........:     -0.0969:   79:   59:   60:   49
c...........:     -0.0969:   79:   59:   60:   49
(...........:     -0.7233:    3:  102:  100:  100
c...........:     -0.0969:   79:   59:   60:   49
c...........:     -0.0969:   79:   59:   60:   49
1...........:      0.4755:    7:   71:   79:   61
(...........:     -0.7233:    3:  102:  100:  100
=...........:     -0.6025:   21:  102:  100:   99
O...........:     -0.8662:   53:  102:  100:   99
(...........:     -0.7233:    3:  102:  100:  100
(...........:     -0.7233:    3:  102:  100:  100
(...........:     -0.7233:    3:  102:  100:  100
=...........:     -0.6025:   21:  102:  100:   99
O...........:     -0.8662:   53:  102:  100:   99
(...........:     -0.7233:    3:  102:  100:  100
(...........:     -0.7233:    3:  102:  100:  100
(...........:     -0.7233:    3:  102:  100:  100
=...........:     -0.6025:   21:  102:  100:   99
O...........:     -0.8662:   53:  102:  100:   99
(...........:     -0.7233:    3:  102:  100:  100
n...1.......:      0.7152:   94:   17:   14:   18
n...1.......:      0.7152:   94:   17:   14:   18
n...c.......:      1.3122:  100:   18:   19:   20
c...c.......:     -0.1282:   91:   44:   39:   32
c...1.......:      1.5150:   81:   55:   57:   49
N...1.......:      2.2578:   46:   21:   21:   11
c...N.......:      3.2399:   87:   14:   10:    6
c...1.......:      1.5150:   81:   55:   57:   49
c...1.......:      1.5150:   81:   55:   57:   49
c...(.......:      1.3658:   78:   58:   59:   49
c...(.......:      1.3658:   78:   58:   59:   49
c...c.......:     -0.1282:   91:   44:   39:   32
c...(.......:      1.3658:   78:   58:   59:   49
c...(.......:      1.3658:   78:   58:   59:   49
c...c.......:     -0.1282:   91:   44:   39:   32
c...1.......:      1.5150:   81:   55:   57:   49
1...(.......:      0.5006:    6:   59:   63:   51
=...(.......:     -1.0828:   20:  102:  100:   99
O...=.......:     -0.1117:   57:  102:  100:   98
O...(.......:      0.8960:   52:  102:  100:   99
(...(.......:      0.5011:    2:   92:   90:   95
(...(.......:      0.5011:    2:   92:   90:   95
=...(.......:     -1.0828:   20:  102:  100:   99
O...=.......:     -0.1117:   57:  102:  100:   98
O...(.......:      0.8960:   52:  102:  100:   99
(...(.......:      0.5011:    2:   92:   90:   95
(...(.......:      0.5011:    2:   92:   90:   95
=...(.......:     -1.0828:   20:  102:  100:   99
O...=.......:     -0.1117:   57:  102:  100:   98
O...(.......:      0.8960:   52:  102:  100:   99

DCW=      8.9207
