

This file contains example of DCW-calculation

SMILES:  Brc1ccc2c3ccc(N)cc3Cc2c1
Set (-):   Subtraining +; Calibration -; Test #
Number of structure 1
CAS  6638-60-4
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-Br..1...:      1.5283:   37:    1:    2:    0
EC0-C...3...:      0.0001:   35:   33:   34:   14
EC0-C...2...:     -0.2853:   34:   33:   34:   14
EC0-C...2...:     -0.2853:   34:   33:   34:   14
EC0-C...3...:      0.0001:   35:   33:   34:   14
EC0-C...3...:      0.0001:   35:   33:   34:   14
EC0-C...2...:     -0.2853:   34:   33:   34:   14
EC0-C...2...:     -0.2853:   34:   33:   34:   14
EC0-C...3...:      0.0001:   35:   33:   34:   14
EC0-N...1...:     -0.0671:   39:   33:   34:   14
EC0-C...2...:     -0.2853:   34:   33:   34:   14
EC0-C...3...:      0.0001:   35:   33:   34:   14
EC0-C...2...:     -0.2853:   34:   33:   34:   14
EC0-C...3...:      0.0001:   35:   33:   34:   14
EC0-C...2...:     -0.2853:   34:   33:   34:   14
NNC-Br..110.:      1.3007:   75:    1:    2:    0
NNC-C...321.:     -1.1657:   72:   33:   34:   14
NNC-C...220.:     -0.2651:   70:   33:   34:   14
NNC-C...220.:     -0.2651:   70:   33:   34:   14
NNC-C...330.:      0.2516:   73:   23:   25:   10
NNC-C...330.:      0.2516:   73:   23:   25:   10
NNC-C...220.:     -0.2651:   70:   33:   34:   14
NNC-C...220.:     -0.2651:   70:   33:   34:   14
NNC-C...321.:     -1.1657:   72:   33:   34:   14
NNC-N...110.:      0.8005:   77:   33:   34:   14
NNC-C...220.:     -0.2651:   70:   33:   34:   14
NNC-C...330.:      0.2516:   73:   23:   25:   10
NNC-C...220.:     -0.2651:   70:   33:   34:   14
NNC-C...330.:      0.2516:   73:   23:   25:   10
NNC-C...220.:     -0.2651:   70:   33:   34:   14
C6...A..2...:      0.8280:   24:   13:   15:    9
C5...A..1...:      5.5013:   21:    6:    3:    2
Br..........:      1.8856:   46:    1:    2:    0
c...........:      0.1836:  102:   33:   34:   14
1...........:      2.5366:    5:   33:   34:   14
c...........:      0.1836:  102:   33:   34:   14
c...........:      0.1836:  102:   33:   34:   14
c...........:      0.1836:  102:   33:   34:   14
2...........:      2.1990:    7:   26:   23:   11
c...........:      0.1836:  102:   33:   34:   14
3...........:      2.0978:    9:   15:   10:    5
c...........:      0.1836:  102:   33:   34:   14
c...........:      0.1836:  102:   33:   34:   14
c...........:      0.1836:  102:   33:   34:   14
(...........:     -0.1480:    1:   22:   23:   10
N...........:     -1.0538:   57:   33:   34:   14
(...........:     -0.1480:    1:   22:   23:   10
c...........:      0.1836:  102:   33:   34:   14
c...........:      0.1836:  102:   33:   34:   14
3...........:      2.0978:    9:   15:   10:    5
C...........:     -1.1486:   16:    8:    9:    5
c...........:      0.1836:  102:   33:   34:   14
2...........:      2.1990:    7:   26:   23:   11
c...........:      0.1836:  102:   33:   34:   14
1...........:      2.5366:    5:   33:   34:   14
c...Br......:         0.0:  109:    0:    1:    0
c...1.......:      5.7989:  103:   33:   34:   14
c...1.......:      5.7989:  103:   33:   34:   14
c...c.......:     -0.4487:  114:   33:   34:   14
c...c.......:     -0.4487:  114:   33:   34:   14
c...2.......:      2.2775:  104:   26:   23:   11
c...2.......:      2.2775:  104:   26:   23:   11
c...3.......:      3.4046:  105:   15:   10:    5
c...3.......:      3.4046:  105:   15:   10:    5
c...c.......:     -0.4487:  114:   33:   34:   14
c...c.......:     -0.4487:  114:   33:   34:   14
c...(.......:      2.4546:  101:   22:   23:   10
N...(.......:     -0.5005:   55:   10:   14:    9
N...(.......:     -0.5005:   55:   10:   14:    9
c...(.......:      2.4546:  101:   22:   23:   10
c...c.......:     -0.4487:  114:   33:   34:   14
c...3.......:      3.4046:  105:   15:   10:    5
C...3.......:      1.2015:   18:    2:    1:    2
c...C.......:     -1.1979:  107:    7:    7:    3
c...2.......:      2.2775:  104:   26:   23:   11
c...2.......:      2.2775:  104:   26:   23:   11
c...1.......:      5.7989:  103:   33:   34:   14
NOSP10000000:      5.4007:   85:   24:   23:   11
HALO00100000:      1.5652:   52:    1:    2:    0
BOND00000000:      1.4753:   29:   27:   27:   13

DCW=    66.80018

The Adjacency Matrix of the molecular Graph

        :   1:   2:   3:   4:   5:   6:   7:   8:   9:  10:  11:  12:  13:  14:  15:
        :  Br:   c:   c:   c:   c:   c:   c:   c:   c:   N:   c:   c:   C:   c:   c: EC0: EC1: EC2: PT2: PT3: S2 : S3 : NNC
  Br   1:   0:   1:   0:   0:   0:   0:   0:   0:   0:   0:   0:   0:   0:   0:   0:   1:   3:   5:   2:   2:   4:   5: 110
   c   2:   1:   0:   1:   0:   0:   0:   0:   0:   0:   0:   0:   0:   0:   0:   1:   3:   5:  14:   2:   3:   5:   8: 321
   c   3:   0:   1:   0:   1:   0:   0:   0:   0:   0:   0:   0:   0:   0:   0:   0:   2:   5:  10:   3:   3:   6:   9: 220
   c   4:   0:   0:   1:   0:   1:   0:   0:   0:   0:   0:   0:   0:   0:   0:   0:   2:   5:  13:   3:   6:   9:  12: 220
   c   5:   0:   0:   0:   1:   0:   1:   0:   0:   0:   0:   0:   0:   0:   1:   0:   3:   8:  20:   5:   6:  11:  15: 330
   c   6:   0:   0:   0:   0:   1:   0:   1:   0:   0:   0:   0:   1:   0:   0:   0:   3:   8:  20:   5:   6:  11:  15: 330
   c   7:   0:   0:   0:   0:   0:   1:   0:   1:   0:   0:   0:   0:   0:   0:   0:   2:   5:  13:   3:   6:   9:  12: 220
   c   8:   0:   0:   0:   0:   0:   0:   1:   0:   1:   0:   0:   0:   0:   0:   0:   2:   5:  10:   3:   3:   6:   9: 220
   c   9:   0:   0:   0:   0:   0:   0:   0:   1:   0:   1:   1:   0:   0:   0:   0:   3:   5:  14:   2:   3:   5:   8: 321
   N  10:   0:   0:   0:   0:   0:   0:   0:   0:   1:   0:   0:   0:   0:   0:   0:   1:   3:   5:   2:   2:   4:   5: 110
   c  11:   0:   0:   0:   0:   0:   0:   0:   0:   1:   0:   0:   1:   0:   0:   0:   2:   6:  12:   4:   4:   8:  10: 220
   c  12:   0:   0:   0:   0:   0:   1:   0:   0:   0:   0:   1:   0:   1:   0:   0:   3:   7:  20:   4:   7:  11:  15: 330
   C  13:   0:   0:   0:   0:   0:   0:   0:   0:   0:   0:   0:   1:   0:   1:   0:   2:   6:  14:   4:   6:  10:  16: 220
   c  14:   0:   0:   0:   0:   1:   0:   0:   0:   0:   0:   0:   0:   1:   0:   1:   3:   7:  20:   4:   7:  11:  15: 330
   c  15:   0:   1:   0:   0:   0:   0:   0:   0:   0:   0:   0:   0:   0:   1:   0:   2:   6:  12:   4:   4:   8:  10: 220
