The idealization i.e. removing of outliers
Method is taken in Method.txt
Data from #TrainingSet.txt
Molecular representation is  GRAPH SMILES
Correlation coefficient (test set) with all outliers    0.5768
Standard Error of Estimation (Test set)    1.3755

Status of test set after the removing of "worst" outliers:

 Number of  ID of          R2      dR2       SEE      Number of
 outliers   outlier                                   compounds
    0  :               : 0.5768:   0.0000:   1.3755:       14
    1  :        91-94-1: 0.6324:   0.0556:   1.3426:       13
    2  :      2050-89-7: 0.6952:   0.0628:   1.3196:       12
    3  :       101-80-4: 0.7706:   0.0754:   1.3037:       11
