

This file contains example of DCW-calculation

SMILES:  [nH]1c2c(c3c1c(c(cc3)N)[N+]([O-])=O)cccc2
Set (+):   training +; invisible training -; calibration #
Number of structure 1
CAS  158321-20-1
Number of Monte Carlo optimization probe 1
Threshold 7
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]........:      0.2046:  224:    6:    2:    4
[N+]........:      0.0228:  220:  100:  102:   42
[O-]........:      0.0456:  221:  100:  102:   42
1...........:      0.3171:   22:  105:  102:   42
c...........:      0.0560:  241:  105:  102:   42
2...........:      0.2817:   35:   78:   68:   31
c...........:      0.0560:  241:  105:  102:   42
(...........:     -0.2076:    4:  105:  102:   42
c...........:      0.0560:  241:  105:  102:   42
3...........:      0.2326:   51:   42:   46:   18
c...........:      0.0560:  241:  105:  102:   42
1...........:      0.3171:   22:  105:  102:   42
c...........:      0.0560:  241:  105:  102:   42
(...........:     -0.2076:    4:  105:  102:   42
c...........:      0.0560:  241:  105:  102:   42
(...........:     -0.2076:    4:  105:  102:   42
c...........:      0.0560:  241:  105:  102:   42
c...........:      0.0560:  241:  105:  102:   42
3...........:      0.2326:   51:   42:   46:   18
(...........:     -0.2076:    4:  105:  102:   42
N...........:     -0.2618:  178:   15:   14:    6
(...........:     -0.2076:    4:  105:  102:   42
(...........:     -0.2076:    4:  105:  102:   42
(...........:     -0.2076:    4:  105:  102:   42
=...........:     -1.3379:   91:  105:  102:   42
O...........:      1.3736:  196:  105:  102:   42
(...........:     -0.2076:    4:  105:  102:   42
c...........:      0.0560:  241:  105:  102:   42
c...........:      0.0560:  241:  105:  102:   42
c...........:      0.0560:  241:  105:  102:   42
c...........:      0.0560:  241:  105:  102:   42
2...........:      0.2817:   35:   78:   68:   31
c...1.......:      0.2172:  246:  104:  101:   42
c...2.......:      0.3551:  255:   78:   68:   31
c...2.......:      0.3551:  255:   78:   68:   31
c...(.......:      0.2815:  226:  105:  101:   42
c...(.......:      0.2815:  226:  105:  101:   42
c...3.......:      0.0183:  264:   42:   46:   18
c...3.......:      0.0183:  264:   42:   46:   18
c...1.......:      0.2172:  246:  104:  101:   42
c...1.......:      0.2172:  246:  104:  101:   42
c...(.......:      0.2815:  226:  105:  101:   42
c...(.......:      0.2815:  226:  105:  101:   42
c...(.......:      0.2815:  226:  105:  101:   42
c...(.......:      0.2815:  226:  105:  101:   42
c...c.......:      0.0065:  296:  105:  102:   42
c...3.......:      0.0183:  264:   42:   46:   18
3...(.......:     -2.2662:   49:   18:   18:    8
N...(.......:      0.7302:  173:   13:   13:    5
N...(.......:      0.7302:  173:   13:   13:    5
(...(.......:     -0.0661:    3:  102:   99:   42
(...(.......:     -0.0661:    3:  102:   99:   42
=...(.......:      0.3268:   86:  105:  102:   42
O...=.......:      1.3161:  200:  105:  102:   42
O...(.......:      0.0073:  186:   91:   88:   36
c...(.......:      0.2815:  226:  105:  101:   42
c...c.......:      0.0065:  296:  105:  102:   42
c...c.......:      0.0065:  296:  105:  102:   42
c...c.......:      0.0065:  296:  105:  102:   42
c...2.......:      0.3551:  255:   78:   68:   31
2...c...1...:      1.3967:   43:   47:   36:   18
c...2...c...:      1.1473:  262:   76:   61:   30
2...c...(...:      0.8147:   42:   50:   51:   25
c...(...c...:      0.5111:  240:   88:   93:   38
3...c...(...:      1.2734:   59:   26:   30:   13
c...3...c...:      1.5854:  270:   42:   46:   16
3...c...1...:     -0.4445:   60:   17:   22:    6
c...1...c...:      1.3540:  253:   77:   76:   32
1...c...(...:     -0.4633:   28:   41:   46:   22
c...(...c...:      0.5111:  240:   88:   93:   38
(...c...(...:     -0.3143:   15:   26:   18:   14
c...(...c...:      0.5111:  240:   88:   93:   38
c...c...(...:      1.0367:  295:  102:  100:   42
c...c...3...:      0.5393:  299:   30:   32:   11
c...3...(...:     -0.3043:  263:   13:   13:    5
N...(...3...:      0.1141:  177:    1:    0:    0
(...N...(...:     -0.0537:   13:    8:    6:    1
N...(...(...:      0.3494:  172:    2:    1:    0
(...(...(...:      0.4710:    2:   55:   50:   17
=...(...(...:      0.8353:   85:   98:   93:   40
O...=...(...:      0.0528:  199:  105:  102:   42
=...O...(...:     -0.4805:  100:   89:   86:   36
c...(...O...:      1.7290:  238:   36:   27:   12
c...c...(...:      1.0367:  295:  102:  100:   42
c...c...c...:      0.5855:  302:   97:   94:   40
c...c...c...:      0.5855:  302:   97:   94:   40
c...c...2...:     -0.0181:  298:   62:   51:   27

DCW=     19.5624
