

This file contains example of DCW-calculation

SMILES:  O=C
Set (#):   training +; invisible training -; calibration #
Number of structure 1
CAS  50-00-0
Number of Monte Carlo optimization probe 1
Threshold 3
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)    :            :     :     :     :    

O...........:     -1.0180:   20: 2062: 2050: 2020
=...........:     -0.2650:   12: 1896: 1867: 1752
C...........:      0.6190:   14: 2328: 2336: 2236

DCW=     -0.6641
