

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 8
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]........:      2.5670:   77:    6:    5:    5
[N+]........:      0.9019:   70:   62:   63:   64
[O-]........:     -0.9134:   72:   62:   64:   64
[N+]........:      0.9019:   70:   62:   63:   64
[O-]........:     -0.9134:   72:   62:   64:   64
[N+]........:      0.9019:   70:   62:   63:   64
[O-]........:     -0.9134:   72:   62:   64:   64
n...........:      0.3372:   93:   21:   28:   23
1...........:      0.6403:    7:   66:   73:   69
n...........:      0.3372:   93:   21:   28:   23
c...........:      0.7423:   79:   53:   57:   57
c...........:      0.7423:   79:   53:   57:   57
1...........:      0.6403:    7:   66:   73:   69
N...........:      0.5787:   44:   81:   68:   67
c...........:      0.7423:   79:   53:   57:   57
1...........:      0.6403:    7:   66:   73:   69
c...........:      0.7423:   79:   53:   57:   57
(...........:     -0.6799:    3:  102:  100:  100
c...........:      0.7423:   79:   53:   57:   57
c...........:      0.7423:   79:   53:   57:   57
(...........:     -0.6799:    3:  102:  100:  100
c...........:      0.7423:   79:   53:   57:   57
c...........:      0.7423:   79:   53:   57:   57
1...........:      0.6403:    7:   66:   73:   69
(...........:     -0.6799:    3:  102:  100:  100
=...........:     -0.6186:   21:  102:   99:  100
O...........:      0.6699:   53:  102:   99:  100
(...........:     -0.6799:    3:  102:  100:  100
(...........:     -0.6799:    3:  102:  100:  100
(...........:     -0.6799:    3:  102:  100:  100
=...........:     -0.6186:   21:  102:   99:  100
O...........:      0.6699:   53:  102:   99:  100
(...........:     -0.6799:    3:  102:  100:  100
(...........:     -0.6799:    3:  102:  100:  100
(...........:     -0.6799:    3:  102:  100:  100
=...........:     -0.6186:   21:  102:   99:  100
O...........:      0.6699:   53:  102:   99:  100
(...........:     -0.6799:    3:  102:  100:  100
n...1.......:     -0.4142:   94:   11:   20:   13
n...1.......:     -0.4142:   94:   11:   20:   13
n...c.......:      0.4309:  100:   14:   20:   20
c...c.......:      0.7859:   91:   38:   38:   42
c...1.......:     -0.6760:   81:   49:   54:   55
N...1.......:      2.2516:   46:   22:   19:   13
c...N.......:      2.6189:   87:   11:   10:    9
c...1.......:     -0.6760:   81:   49:   54:   55
c...1.......:     -0.6760:   81:   49:   54:   55
c...(.......:      0.9274:   78:   53:   56:   56
c...(.......:      0.9274:   78:   53:   56:   56
c...c.......:      0.7859:   91:   38:   38:   42
c...(.......:      0.9274:   78:   53:   56:   56
c...(.......:      0.9274:   78:   53:   56:   56
c...c.......:      0.7859:   91:   38:   38:   42
c...1.......:     -0.6760:   81:   49:   54:   55
1...(.......:      1.1045:    6:   53:   57:   57
=...(.......:     -0.3797:   20:  102:   99:  100
O...=.......:     -0.8346:   57:  102:   98:  100
O...(.......:     -0.0164:   52:  102:   99:  100
(...(.......:     -0.5175:    2:   93:   90:   94
(...(.......:     -0.5175:    2:   93:   90:   94
=...(.......:     -0.3797:   20:  102:   99:  100
O...=.......:     -0.8346:   57:  102:   98:  100
O...(.......:     -0.0164:   52:  102:   99:  100
(...(.......:     -0.5175:    2:   93:   90:   94
(...(.......:     -0.5175:    2:   93:   90:   94
=...(.......:     -0.3797:   20:  102:   99:  100
O...=.......:     -0.8346:   57:  102:   98:  100
O...(.......:     -0.0164:   52:  102:   99:  100

DCW=      8.8191
