

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 6
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]........:      3.6636:   77:    8:    5:    6
[N+]........:     -1.5941:   70:   63:   62:   65
[O-]........:      0.9279:   72:   63:   63:   65
[N+]........:     -1.5941:   70:   63:   62:   65
[O-]........:      0.9279:   72:   63:   63:   65
[N+]........:     -1.5941:   70:   63:   62:   65
[O-]........:      0.9279:   72:   63:   63:   65
n...........:      0.8985:   93:   26:   30:   21
1...........:     -0.9276:    7:   69:   73:   68
n...........:      0.8985:   93:   26:   30:   21
c...........:      0.9743:   79:   58:   54:   57
c...........:      0.9743:   79:   58:   54:   57
1...........:     -0.9276:    7:   69:   73:   68
N...........:     -0.2852:   44:   82:   66:   68
c...........:      0.9743:   79:   58:   54:   57
1...........:     -0.9276:    7:   69:   73:   68
c...........:      0.9743:   79:   58:   54:   57
(...........:     -0.3004:    3:  102:  100:  100
c...........:      0.9743:   79:   58:   54:   57
c...........:      0.9743:   79:   58:   54:   57
(...........:     -0.3004:    3:  102:  100:  100
c...........:      0.9743:   79:   58:   54:   57
c...........:      0.9743:   79:   58:   54:   57
1...........:     -0.9276:    7:   69:   73:   68
(...........:     -0.3004:    3:  102:  100:  100
=...........:     -0.2198:   21:  102:   99:  100
O...........:      0.5755:   53:  102:   99:  100
(...........:     -0.3004:    3:  102:  100:  100
(...........:     -0.3004:    3:  102:  100:  100
(...........:     -0.3004:    3:  102:  100:  100
=...........:     -0.2198:   21:  102:   99:  100
O...........:      0.5755:   53:  102:   99:  100
(...........:     -0.3004:    3:  102:  100:  100
(...........:     -0.3004:    3:  102:  100:  100
(...........:     -0.3004:    3:  102:  100:  100
=...........:     -0.2198:   21:  102:   99:  100
O...........:      0.5755:   53:  102:   99:  100
(...........:     -0.3004:    3:  102:  100:  100
n...1.......:     -1.0226:   94:   15:   19:   14
n...1.......:     -1.0226:   94:   15:   19:   14
n...c.......:      1.3046:  100:   16:   22:   18
c...c.......:     -0.3264:   91:   45:   36:   37
c...1.......:      0.1508:   81:   54:   52:   55
N...1.......:      2.6187:   46:   20:   19:   15
c...N.......:      3.6811:   87:   13:    8:    6
c...1.......:      0.1508:   81:   54:   52:   55
c...1.......:      0.1508:   81:   54:   52:   55
c...(.......:      1.0158:   78:   57:   53:   57
c...(.......:      1.0158:   78:   57:   53:   57
c...c.......:     -0.3264:   91:   45:   36:   37
c...(.......:      1.0158:   78:   57:   53:   57
c...(.......:      1.0158:   78:   57:   53:   57
c...c.......:     -0.3264:   91:   45:   36:   37
c...1.......:      0.1508:   81:   54:   52:   55
1...(.......:      0.3506:    6:   55:   59:   55
=...(.......:     -0.2759:   20:  102:   99:  100
O...=.......:     -0.4013:   57:  102:   99:   99
O...(.......:     -0.7916:   52:  102:   99:  100
(...(.......:     -0.4909:    2:   91:   92:   93
(...(.......:     -0.4909:    2:   91:   92:   93
=...(.......:     -0.2759:   20:  102:   99:  100
O...=.......:     -0.4013:   57:  102:   99:   99
O...(.......:     -0.7916:   52:  102:   99:  100
(...(.......:     -0.4909:    2:   91:   92:   93
(...(.......:     -0.4909:    2:   91:   92:   93
=...(.......:     -0.2759:   20:  102:   99:  100
O...=.......:     -0.4013:   57:  102:   99:   99
O...(.......:     -0.7916:   52:  102:   99:  100

DCW=      8.5518
