

This file contains example of DCW-calculation

SMILES:  CCCCCx
Set (#):   training +; invisible training -; calibration #
Number of structure 1
CAS  109-66-0
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
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)    :            :     :     :     :    

EC1-C...2...:      0.1897:  229:   32:   27:   20
EC1-C...3...:     -0.1217:  230:   47:   47:   27
EC1-C...4...:      0.0632:  231:   54:   54:   33
EC1-C...4...:      0.0632:  231:   54:   54:   33
EC1-C...3...:     -0.1217:  230:   47:   47:   27
EC1-C...2...:      0.1897:  229:   32:   27:   20
EC2-C...3...:      0.5781:  283:   19:   15:   15
EC2-C...6...:     -0.1234:  286:   30:   31:   18
EC2-C...7...:     -0.0450:  287:   23:   19:   18
EC2-C...7...:     -0.0450:  287:   23:   19:   18
EC2-C...6...:     -0.1234:  286:   30:   31:   18
EC2-C...3...:      0.5781:  283:   19:   15:   15
PT2-C...1...:      0.0175:  474:   42:   40:   27
PT2-C...1...:      0.0175:  474:   42:   40:   27
PT2-C...2...:      0.2100:  475:   56:   52:   33
PT2-C...2...:      0.2100:  475:   56:   52:   33
PT2-C...1...:      0.0175:  474:   42:   40:   27
PT2-C...1...:      0.0175:  474:   42:   40:   27
PT3-C...1...:      0.1012:  507:   31:   30:   23
PT3-C...1...:      0.1012:  507:   31:   30:   23
PT3-C...1...:      0.1012:  507:   31:   30:   23
PT3-C...1...:      0.1012:  507:   31:   30:   23
PT3-C...1...:      0.1012:  507:   31:   30:   23
PT3-C...1...:      0.1012:  507:   31:   30:   23
VS2-C...2...:      0.2514:  590:   26:   23:   20
VS2-C...2...:      0.2514:  590:   26:   23:   20
VS2-C...3...:     -0.4867:  591:   36:   29:   23
VS2-C...3...:     -0.4867:  591:   36:   29:   23
VS2-C...2...:      0.2514:  590:   26:   23:   20
VS2-C...2...:      0.2514:  590:   26:   23:   20
VS3-C...2...:      0.4328:  646:   23:   17:   19
VS3-C...2...:      0.4328:  646:   23:   17:   19
VS3-C...1...:      0.1645:  641:   18:   20:   13
VS3-C...1...:      0.1645:  641:   18:   20:   13
VS3-C...2...:      0.4328:  646:   23:   17:   19
VS3-C...2...:      0.4328:  646:   23:   17:   19
C6......0...:     -0.4300:  120:   42:   40:   28
C5......0...:      3.7204:  117:   64:   63:   38
e1e2C...5+..:      0.2227:  763:   19:   15:   15
e1e2C...9+..:      0.8768:  767:   28:   32:   18
e1e2C...11+.:      0.3918:  741:   20:   10:   17
e1e2C...11+.:      0.3918:  741:   20:   10:   17
e1e2C...9+..:      0.8768:  767:   28:   32:   18
e1e2C...5+..:      0.2227:  763:   19:   15:   15
E2E1C...5-..:      0.3462:  149:   19:   15:   15
E2E1C...9-..:      0.1677:  153:   28:   32:   18
E2E1C...11-.:     -0.3897:  127:   20:   10:   17
E2E1C...11-.:     -0.3897:  127:   20:   10:   17
E2E1C...9-..:      0.1677:  153:   28:   32:   18
E2E1C...5-..:      0.3462:  149:   19:   15:   15
p2p3C...2+..:      0.4997:  843:   26:   23:   20
p2p3C...2+..:      0.4997:  843:   26:   23:   20
p2p3C...3+..:      0.2705:  844:   36:   29:   23
p2p3C...3+..:      0.2705:  844:   36:   29:   23
p2p3C...2+..:      0.4997:  843:   26:   23:   20
p2p3C...2+..:      0.4997:  843:   26:   23:   20
P3P2C...0-..:      0.1100:  430:   52:   49:   30
P3P2C...0-..:      0.1100:  430:   52:   49:   30
P3P2C...1-..:      0.4689:  431:   62:   59:   36
P3P2C...1-..:      0.4689:  431:   62:   59:   36
P3P2C...0-..:      0.1100:  430:   52:   49:   30
P3P2C...0-..:      0.1100:  430:   52:   49:   30
s2s3C...4+..:      0.4603:  911:   26:   18:   20
s2s3C...4+..:      0.4603:  911:   26:   18:   20
s2s3C...4+..:      0.4603:  911:   26:   18:   20
s2s3C...4+..:      0.4603:  911:   26:   18:   20
s2s3C...4+..:      0.4603:  911:   26:   18:   20
s2s3C...4+..:      0.4603:  911:   26:   18:   20
S3S2C...0-..:      0.0915:  546:   47:   36:   26
S3S2C...0-..:      0.0915:  546:   47:   36:   26
S3S2C...2-..:     -0.1635:  548:   45:   40:   24
S3S2C...2-..:     -0.1635:  548:   45:   40:   24
S3S2C...0-..:      0.0915:  546:   47:   36:   26
S3S2C...0-..:      0.0915:  546:   47:   36:   26
C...........:     -0.0206:   72:   64:   64:   39
C...........:     -0.0206:   72:   64:   64:   39
C...........:     -0.0206:   72:   64:   64:   39
C...........:     -0.0206:   72:   64:   64:   39
C...........:     -0.0206:   72:   64:   64:   39
x...........:      0.8946:  989:   58:   57:   35
C...C.......:      0.3086:   95:   52:   52:   32
C...C.......:      0.3086:   95:   52:   52:   32
C...C.......:      0.3086:   95:   52:   52:   32
C...C.......:      0.3086:   95:   52:   52:   32
x...C.......:     -0.2019: 1000:    8:    8:    4
C...C...C...:     -0.0309:  100:   21:   21:   17
C...C...C...:     -0.0309:  100:   21:   21:   17
C...C...C...:     -0.0309:  100:   21:   21:   17
x...C...C...:      0.1999: 1002:    1:    3:    2
Cmax.0......:      0.4680:  387:   39:   35:   27
$00000000000:     -1.8311:    2:    9:    4:    4

DCW=    18.07932

The Adjacency Matrix of the molecular Graph

        :   1:   2:   3:   4:   5:   6:
        :   C:   C:   C:   C:   C:   C: EC0: EC1: EC2: EC3: PT2: PT3: PT4: S2 : S3 : NNC
   C   1:   0:   1:   0:   0:   0:   0:   1:   2:   3:   6:   1:   1:   1:   2:   2: 110
   C   2:   1:   0:   1:   0:   0:   0:   2:   3:   6:  10:   1:   1:   1:   2:   2: 220
   C   3:   0:   1:   0:   1:   0:   0:   2:   4:   7:  13:   2:   1:   1:   3:   1: 220
   C   4:   0:   0:   1:   0:   1:   0:   2:   4:   7:  13:   2:   1:   1:   3:   1: 220
   C   5:   0:   0:   0:   1:   0:   1:   2:   3:   6:  10:   1:   1:   1:   2:   2: 220
   C   6:   0:   0:   0:   0:   1:   0:   1:   2:   3:   6:   1:   1:   1:   2:   2: 110
