

This file contains example of DCW-calculation

SMILES:  CCc1nc(OCC)cc(OP(=S)(OC)OC)n1
Set (+):   training +; invisible training -; calibration #
Number of structure 1
CAS  1
Number of Monte Carlo optimization probe 1
Threshold 2
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)    :            :     :     :     :    

C...........:      0.3714:  131:   77:   80:   88
C...........:      0.3714:  131:   77:   80:   88
c...........:      0.5006:  444:   71:   70:   68
1...........:      0.5135:   33:   84:   78:   78
n...........:      0.3260:  544:   17:   19:   22
c...........:      0.5006:  444:   71:   70:   68
(...........:      0.0452:    4:   90:   85:   90
O...........:      0.5085:  300:   73:   73:   74
C...........:      0.3714:  131:   77:   80:   88
C...........:      0.3714:  131:   77:   80:   88
(...........:      0.0452:    4:   90:   85:   90
c...........:      0.5006:  444:   71:   70:   68
c...........:      0.5006:  444:   71:   70:   68
(...........:      0.0452:    4:   90:   85:   90
O...........:      0.5085:  300:   73:   73:   74
P...........:      0.7378:  347:   23:   23:   32
(...........:      0.0452:    4:   90:   85:   90
=...........:     -0.1265:  102:   68:   64:   68
S...........:     -0.0934:  372:   32:   35:   31
(...........:      0.0452:    4:   90:   85:   90
(...........:      0.0452:    4:   90:   85:   90
O...........:      0.5085:  300:   73:   73:   74
C...........:      0.3714:  131:   77:   80:   88
(...........:      0.0452:    4:   90:   85:   90
O...........:      0.5085:  300:   73:   73:   74
C...........:      0.3714:  131:   77:   80:   88
(...........:      0.0452:    4:   90:   85:   90
n...........:      0.3260:  544:   17:   19:   22
1...........:      0.5135:   33:   84:   78:   78
C...C.......:      0.1517:  163:   46:   53:   45
c...C.......:     -1.5256:  480:   13:    8:    7
c...1.......:      0.6037:  449:   65:   66:   65
n...1.......:     -0.1598:  546:   10:   13:   14
n...c.......:      0.2581:  562:   16:   19:   22
c...(.......:      0.2467:  431:   60:   63:   61
O...(.......:      0.0700:  291:   56:   65:   63
O...C.......:     -0.1065:  323:   42:   49:   57
C...C.......:      0.1517:  163:   46:   53:   45
C...(.......:      0.0303:  123:   76:   75:   88
c...(.......:      0.2467:  431:   60:   63:   61
c...c.......:      0.2784:  500:   67:   64:   56
c...(.......:      0.2467:  431:   60:   63:   61
O...(.......:      0.0700:  291:   56:   65:   63
P...O.......:      0.9327:  357:   15:   16:   20
P...(.......:      1.5435:  341:   22:   23:   32
=...(.......:      0.6205:  100:   55:   56:   58
S...=.......:      1.3265:  379:   16:   20:   21
S...(.......:      0.5268:  365:   27:   30:   23
(...(.......:     -0.0151:    3:   54:   47:   59
O...(.......:      0.0700:  291:   56:   65:   63
O...C.......:     -0.1065:  323:   42:   49:   57
C...(.......:      0.0303:  123:   76:   75:   88
O...(.......:      0.0700:  291:   56:   65:   63
O...C.......:     -0.1065:  323:   42:   49:   57
C...(.......:      0.0303:  123:   76:   75:   88
n...(.......:     -0.1239:  537:    9:    9:   16
n...1.......:     -0.1598:  546:   10:   13:   14
c...C...C...:         0.0:  481:    2:    1:    0
C...c...1...:     -1.2019:  186:    9:    7:    6
n...1...c...:      0.0714:  548:    5:   10:   14
c...n...1...:     -1.1796:  507:    7:   10:   14
n...c...(...:      1.0803:  561:    6:    8:   11
c...(...O...:     -0.4606:  441:   18:   20:    8
C...O...(...:     -0.3877:  176:   30:   41:   45
O...C...C...:      0.1709:  327:   24:   29:   23
C...C...(...:     -0.1018:  162:   37:   44:   41
c...(...C...:      0.5039:  435:   20:   22:   22
c...c...(...:      0.0394:  499:   50:   50:   45
c...c...(...:      0.0394:  499:   50:   50:   45
c...(...O...:     -0.4606:  441:   18:   20:    8
P...O...(...:      0.0498:  356:    8:   10:    7
O...P...(...:     -0.5180:  332:   14:   16:   20
P...(...=...:      0.5881:  342:   19:   20:   26
S...=...(...:      0.0590:  378:   13:   18:   18
=...S...(...:     -0.4065:  119:   14:   19:   18
S...(...(...:      0.6028:  364:   14:   19:   19
O...(...(...:      0.2871:  290:   26:   25:   32
C...O...(...:     -0.3877:  176:   30:   41:   45
O...C...(...:      0.8968:  322:   20:   22:   32
O...(...C...:      0.3845:  295:   27:   32:   40
C...O...(...:     -0.3877:  176:   30:   41:   45
O...C...(...:      0.8968:  322:   20:   22:   32
n...(...C...:     -0.2827:  540:    7:    7:   11
1...n...(...:      0.2907:   42:    5:    7:   10
[xyx0]......:     -1.5720:  518:    7:    5:    5
[xyyx0].....:      1.4749:  528:   78:   80:   83
[xyzyx0]....:     -0.5295:  532:   70:   72:   68

DCW=     13.5837
