

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 5
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]........:      3.5260:   77:    9:    3:    7
[N+]........:     -0.2264:   70:   63:   64:   68
[O-]........:     -0.2214:   72:   63:   65:   68
[N+]........:     -0.2264:   70:   63:   64:   68
[O-]........:     -0.2214:   72:   63:   65:   68
[N+]........:     -0.2264:   70:   63:   64:   68
[O-]........:     -0.2214:   72:   63:   65:   68
n...........:      0.3761:   93:   31:   28:   21
1...........:     -0.3475:    7:   68:   78:   67
n...........:      0.3761:   93:   31:   28:   21
c...........:      2.5927:   79:   58:   59:   53
c...........:      2.5927:   79:   58:   59:   53
1...........:     -0.3475:    7:   68:   78:   67
N...........:      0.7001:   44:   80:   70:   65
c...........:      2.5927:   79:   58:   59:   53
1...........:     -0.3475:    7:   68:   78:   67
c...........:      2.5927:   79:   58:   59:   53
(...........:     -1.4999:    3:  102:  100:  100
c...........:      2.5927:   79:   58:   59:   53
c...........:      2.5927:   79:   58:   59:   53
(...........:     -1.4999:    3:  102:  100:  100
c...........:      2.5927:   79:   58:   59:   53
c...........:      2.5927:   79:   58:   59:   53
1...........:     -0.3475:    7:   68:   78:   67
(...........:     -1.4999:    3:  102:  100:  100
=...........:     -0.0232:   21:  102:   99:  100
O...........:      0.2697:   53:  102:   99:  100
(...........:     -1.4999:    3:  102:  100:  100
(...........:     -1.4999:    3:  102:  100:  100
(...........:     -1.4999:    3:  102:  100:  100
=...........:     -0.0232:   21:  102:   99:  100
O...........:      0.2697:   53:  102:   99:  100
(...........:     -1.4999:    3:  102:  100:  100
(...........:     -1.4999:    3:  102:  100:  100
(...........:     -1.4999:    3:  102:  100:  100
=...........:     -0.0232:   21:  102:   99:  100
O...........:      0.2697:   53:  102:   99:  100
(...........:     -1.4999:    3:  102:  100:  100
n...1.......:     -1.4156:   94:   19:   16:   15
n...1.......:     -1.4156:   94:   19:   16:   15
n...c.......:      1.4337:  100:   21:   18:   20
c...c.......:      2.2546:   91:   39:   37:   39
c...1.......:      0.2905:   81:   54:   56:   52
N...1.......:      4.3075:   46:   20:   19:   14
c...N.......:      3.1746:   87:   15:    9:    7
c...1.......:      0.2905:   81:   54:   56:   52
c...1.......:      0.2905:   81:   54:   56:   52
c...(.......:      0.7771:   78:   57:   58:   53
c...(.......:      0.7771:   78:   57:   58:   53
c...c.......:      2.2546:   91:   39:   37:   39
c...(.......:      0.7771:   78:   57:   58:   53
c...(.......:      0.7771:   78:   57:   58:   53
c...c.......:      2.2546:   91:   39:   37:   39
c...1.......:      0.2905:   81:   54:   56:   52
1...(.......:      0.0398:    6:   52:   62:   57
=...(.......:     -1.4750:   20:  102:   99:  100
O...=.......:     -0.1179:   57:  102:   99:   99
O...(.......:     -1.3415:   52:  102:   99:  100
(...(.......:     -0.5455:    2:   92:   92:   95
(...(.......:     -0.5455:    2:   92:   92:   95
=...(.......:     -1.4750:   20:  102:   99:  100
O...=.......:     -0.1179:   57:  102:   99:   99
O...(.......:     -1.3415:   52:  102:   99:  100
(...(.......:     -0.5455:    2:   92:   92:   95
(...(.......:     -0.5455:    2:   92:   92:   95
=...(.......:     -1.4750:   20:  102:   99:  100
O...=.......:     -0.1179:   57:  102:   99:   99
O...(.......:     -1.3415:   52:  102:   99:  100

DCW=     14.9003
