

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 2
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]........:      2.1415:   77:    7:    6:    5
[N+]........:      0.5528:   70:   62:   67:   64
[O-]........:     -0.8406:   72:   62:   68:   64
[N+]........:      0.5528:   70:   62:   67:   64
[O-]........:     -0.8406:   72:   62:   68:   64
[N+]........:      0.5528:   70:   62:   67:   64
[O-]........:     -0.8406:   72:   62:   68:   64
n...........:     -2.1476:   93:   24:   32:   22
1...........:      0.3056:    7:   71:   78:   62
n...........:     -2.1476:   93:   24:   32:   22
c...........:      0.6317:   79:   54:   62:   51
c...........:      0.6317:   79:   54:   62:   51
1...........:      0.3056:    7:   71:   78:   62
N...........:      0.1856:   44:   81:   71:   64
c...........:      0.6317:   79:   54:   62:   51
1...........:      0.3056:    7:   71:   78:   62
c...........:      0.6317:   79:   54:   62:   51
(...........:     -0.7305:    3:  102:  100:  100
c...........:      0.6317:   79:   54:   62:   51
c...........:      0.6317:   79:   54:   62:   51
(...........:     -0.7305:    3:  102:  100:  100
c...........:      0.6317:   79:   54:   62:   51
c...........:      0.6317:   79:   54:   62:   51
1...........:      0.3056:    7:   71:   78:   62
(...........:     -0.7305:    3:  102:  100:  100
=...........:      0.0362:   21:  102:   99:  100
O...........:     -0.4649:   53:  102:   99:  100
(...........:     -0.7305:    3:  102:  100:  100
(...........:     -0.7305:    3:  102:  100:  100
(...........:     -0.7305:    3:  102:  100:  100
=...........:      0.0362:   21:  102:   99:  100
O...........:     -0.4649:   53:  102:   99:  100
(...........:     -0.7305:    3:  102:  100:  100
(...........:     -0.7305:    3:  102:  100:  100
(...........:     -0.7305:    3:  102:  100:  100
=...........:      0.0362:   21:  102:   99:  100
O...........:     -0.4649:   53:  102:   99:  100
(...........:     -0.7305:    3:  102:  100:  100
n...1.......:      0.5641:   94:   14:   19:   14
n...1.......:      0.5641:   94:   14:   19:   14
n...c.......:      1.3065:  100:   14:   23:   18
c...c.......:      1.2657:   91:   37:   38:   38
c...1.......:      1.3546:   81:   50:   59:   50
N...1.......:      1.7882:   46:   22:   21:   10
c...N.......:      2.0673:   87:   11:   13:    7
c...1.......:      1.3546:   81:   50:   59:   50
c...1.......:      1.3546:   81:   50:   59:   50
c...(.......:      0.8180:   78:   53:   61:   51
c...(.......:      0.8180:   78:   53:   61:   51
c...c.......:      1.2657:   91:   37:   38:   38
c...(.......:      0.8180:   78:   53:   61:   51
c...(.......:      0.8180:   78:   53:   61:   51
c...c.......:      1.2657:   91:   37:   38:   38
c...1.......:      1.3546:   81:   50:   59:   50
1...(.......:      0.4551:    6:   59:   61:   53
=...(.......:     -0.7564:   20:  102:   99:  100
O...=.......:      0.0525:   57:  102:   98:  100
O...(.......:     -0.7635:   52:  102:   99:  100
(...(.......:     -0.4147:    2:   90:   91:   96
(...(.......:     -0.4147:    2:   90:   91:   96
=...(.......:     -0.7564:   20:  102:   99:  100
O...=.......:      0.0525:   57:  102:   98:  100
O...(.......:     -0.7635:   52:  102:   99:  100
(...(.......:     -0.4147:    2:   90:   91:   96
(...(.......:     -0.4147:    2:   90:   91:   96
=...(.......:     -0.7564:   20:  102:   99:  100
O...=.......:      0.0525:   57:  102:   98:  100
O...(.......:     -0.7635:   52:  102:   99:  100

DCW=      8.0241
