

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 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)    :            :     :     :     :    

C...........:      0.3529:  131:   77:   80:   88
C...........:      0.3529:  131:   77:   80:   88
c...........:      0.8562:  444:   71:   70:   68
1...........:      0.3433:   33:   84:   78:   78
n...........:      0.1407:  544:   17:   19:   22
c...........:      0.8562:  444:   71:   70:   68
(...........:     -0.2499:    4:   90:   85:   90
O...........:      0.2143:  300:   73:   73:   74
C...........:      0.3529:  131:   77:   80:   88
C...........:      0.3529:  131:   77:   80:   88
(...........:     -0.2499:    4:   90:   85:   90
c...........:      0.8562:  444:   71:   70:   68
c...........:      0.8562:  444:   71:   70:   68
(...........:     -0.2499:    4:   90:   85:   90
O...........:      0.2143:  300:   73:   73:   74
P...........:      0.8303:  347:   23:   23:   32
(...........:     -0.2499:    4:   90:   85:   90
=...........:      0.5746:  102:   68:   64:   68
S...........:      0.3822:  372:   32:   35:   31
(...........:     -0.2499:    4:   90:   85:   90
(...........:     -0.2499:    4:   90:   85:   90
O...........:      0.2143:  300:   73:   73:   74
C...........:      0.3529:  131:   77:   80:   88
(...........:     -0.2499:    4:   90:   85:   90
O...........:      0.2143:  300:   73:   73:   74
C...........:      0.3529:  131:   77:   80:   88
(...........:     -0.2499:    4:   90:   85:   90
n...........:      0.1407:  544:   17:   19:   22
1...........:      0.3433:   33:   84:   78:   78
C...C.......:      0.1590:  163:   46:   53:   45
c...C.......:      0.7339:  480:   13:    8:    7
c...1.......:      0.2334:  449:   65:   66:   65
n...1.......:     -0.0373:  546:   10:   13:   14
n...c.......:      0.3902:  562:   16:   19:   22
c...(.......:      0.5562:  431:   60:   63:   61
O...(.......:     -0.0879:  291:   56:   65:   63
O...C.......:     -0.1774:  323:   42:   49:   57
C...C.......:      0.1590:  163:   46:   53:   45
C...(.......:      0.3142:  123:   76:   75:   88
c...(.......:      0.5562:  431:   60:   63:   61
c...c.......:     -0.0247:  500:   67:   64:   56
c...(.......:      0.5562:  431:   60:   63:   61
O...(.......:     -0.0879:  291:   56:   65:   63
P...O.......:      0.6736:  357:   15:   16:   20
P...(.......:      1.2759:  341:   22:   23:   32
=...(.......:      0.4940:  100:   55:   56:   58
S...=.......:     -0.2785:  379:   16:   20:   21
S...(.......:     -0.0205:  365:   27:   30:   23
(...(.......:      0.3351:    3:   54:   47:   59
O...(.......:     -0.0879:  291:   56:   65:   63
O...C.......:     -0.1774:  323:   42:   49:   57
C...(.......:      0.3142:  123:   76:   75:   88
O...(.......:     -0.0879:  291:   56:   65:   63
O...C.......:     -0.1774:  323:   42:   49:   57
C...(.......:      0.3142:  123:   76:   75:   88
n...(.......:     -0.1584:  537:    9:    9:   16
n...1.......:     -0.0373:  546:   10:   13:   14
c...C...C...:         0.0:  481:    2:    1:    0
C...c...1...:     -1.2314:  186:    9:    7:    6
n...1...c...:         0.0:  548:    5:   10:   14
c...n...1...:     -1.0670:  507:    7:   10:   14
n...c...(...:     -0.3325:  561:    6:    8:   11
c...(...O...:     -0.4755:  441:   18:   20:    8
C...O...(...:     -0.5330:  176:   30:   41:   45
O...C...C...:      0.6235:  327:   24:   29:   23
C...C...(...:     -0.2498:  162:   37:   44:   41
c...(...C...:     -0.1649:  435:   20:   22:   22
c...c...(...:      0.2224:  499:   50:   50:   45
c...c...(...:      0.2224:  499:   50:   50:   45
c...(...O...:     -0.4755:  441:   18:   20:    8
P...O...(...:      0.1754:  356:    8:   10:    7
O...P...(...:     -0.0991:  332:   14:   16:   20
P...(...=...:      0.3985:  342:   19:   20:   26
S...=...(...:     -0.2061:  378:   13:   18:   18
=...S...(...:      1.6001:  119:   14:   19:   18
S...(...(...:      1.3576:  364:   14:   19:   19
O...(...(...:      0.6629:  290:   26:   25:   32
C...O...(...:     -0.5330:  176:   30:   41:   45
O...C...(...:      0.8120:  322:   20:   22:   32
O...(...C...:      0.1580:  295:   27:   32:   40
C...O...(...:     -0.5330:  176:   30:   41:   45
O...C...(...:      0.8120:  322:   20:   22:   32
n...(...C...:      0.3770:  540:    7:    7:   11
1...n...(...:         0.0:   42:    5:    7:   10
[xyx0]......:      0.5375:  518:    7:    5:    5
[xyyx0].....:      0.8462:  528:   78:   80:   83
[xyzyx0]....:      0.0210:  532:   70:   72:   68

DCW=     15.7063
