

This file contains example of DCW-calculation

SMILES:  Nc1cc(C)ccc1OC
Set (-):   Subtraining +; Calibration -; Test #
Number of structure 1
CAS  120-71-8
Number of Monte Carlo optimization probe 1
Threshold 1
Hydrogen suppressed Graph (HSG) is used in the model
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
NSs is the number of SA in subtraining set
NCs is the number of SA in calibration set
NVs is the number of SA in test set

 Structural :            :     :     :     :    
  attribute :   CW(SA)   : ID  : NSs : NSc : NVs
    (SA)    :            :     :     :     :    

EC0-N...1...:      0.4041:   43:   33:   33:   15
EC0-C...3...:     -0.3006:   38:   33:   33:   15
EC0-C...2...:     -0.4274:   37:   33:   33:   15
EC0-C...3...:     -0.3006:   38:   33:   33:   15
EC0-C...1...:     -0.4493:   36:    8:    5:    2
EC0-C...2...:     -0.4274:   37:   33:   33:   15
EC0-C...2...:     -0.4274:   37:   33:   33:   15
EC0-C...3...:     -0.3006:   38:   33:   33:   15
EC0-O...2...:     -0.0035:   47:    4:    2:    0
EC0-C...1...:     -0.4493:   36:    8:    5:    2
NNC-N...110.:      0.1235:   82:   33:   33:   15
NNC-C...321.:     -1.1760:   76:   33:   33:   15
NNC-C...220.:     -0.0507:   74:   33:   33:   15
NNC-C...330.:      0.2017:   77:   24:   26:   12
NNC-C...110.:      0.9419:   72:    7:    5:    2
NNC-C...220.:     -0.0507:   74:   33:   33:   15
NNC-C...220.:     -0.0507:   74:   33:   33:   15
NNC-C...321.:     -1.1760:   76:   33:   33:   15
NNC-O...220.:      0.4512:   87:    4:    2:    0
NNC-C...101.:     -0.0974:   71:    2:    2:    0
C6...A..1...:      1.6523:   25:    9:    6:    6
C5......0...:      4.2031:   22:   29:   25:   13
N...........:     -1.0173:   61:   33:   33:   15
c...........:      0.0411:  107:   33:   33:   15
1...........:      2.1866:    6:   33:   33:   15
c...........:      0.0411:  107:   33:   33:   15
c...........:      0.0411:  107:   33:   33:   15
(...........:     -0.3244:    2:   25:   20:   11
C...........:     -0.9456:   17:   11:   10:    5
(...........:     -0.3244:    2:   25:   20:   11
c...........:      0.0411:  107:   33:   33:   15
c...........:      0.0411:  107:   33:   33:   15
c...........:      0.0411:  107:   33:   33:   15
1...........:      2.1866:    6:   33:   33:   15
O...........:     -1.1503:   67:   12:    8:    3
C...........:     -0.9456:   17:   11:   10:    5
c...N.......:     -0.5959:  115:   25:   27:   11
c...1.......:      5.7834:  108:   33:   33:   15
c...1.......:      5.7834:  108:   33:   33:   15
c...c.......:     -0.2046:  118:   33:   33:   15
c...(.......:      2.1086:  106:   25:   20:   11
C...(.......:     -1.1747:   16:    8:    7:    3
C...(.......:     -1.1747:   16:    8:    7:    3
c...(.......:      2.1086:  106:   25:   20:   11
c...c.......:     -0.2046:  118:   33:   33:   15
c...c.......:     -0.2046:  118:   33:   33:   15
c...1.......:      5.7834:  108:   33:   33:   15
O...1.......:      5.0996:   68:    3:    1:    0
O...C.......:      3.3278:   70:    3:    2:    0
NOSP11000000:      0.1910:   92:   12:    8:    3
HALO00000000:      3.6954:   55:   28:   30:   12
BOND00000000:      1.9966:   31:   26:   28:   12

DCW=    34.52053

The Adjacency Matrix of the molecular Graph

        :   1:   2:   3:   4:   5:   6:   7:   8:   9:  10:
        :   N:   c:   c:   c:   C:   c:   c:   c:   O:   C: EC0: EC1: EC2: PT2: PT3: S2 : S3 : NNC
   N   1:   0:   1:   0:   0:   0:   0:   0:   0:   0:   0:   1:   3:   6:   2:   3:   5:   7: 110
   c   2:   1:   0:   1:   0:   0:   0:   0:   1:   0:   0:   3:   6:  16:   3:   4:   7:   6: 321
   c   3:   0:   1:   0:   1:   0:   0:   0:   0:   0:   0:   2:   6:  11:   4:   3:   7:   6: 220
   c   4:   0:   0:   1:   0:   1:   1:   0:   0:   0:   0:   3:   5:  14:   2:   3:   5:   7: 330
   C   5:   0:   0:   0:   1:   0:   0:   0:   0:   0:   0:   1:   3:   5:   2:   2:   4:   5: 110
   c   6:   0:   0:   0:   1:   0:   0:   1:   0:   0:   0:   2:   5:  10:   3:   3:   6:   8: 220
   c   7:   0:   0:   0:   0:   0:   1:   0:   1:   0:   0:   2:   5:  12:   3:   5:   8:   7: 220
   c   8:   0:   1:   0:   0:   0:   0:   1:   0:   1:   0:   3:   7:  15:   4:   2:   6:   6: 321
   O   9:   0:   0:   0:   0:   0:   0:   0:   1:   0:   1:   2:   4:   9:   2:   3:   5:   5: 220
   C  10:   0:   0:   0:   0:   0:   0:   0:   0:   1:   0:   1:   2:   4:   1:   2:   3:   5: 101
