The idealization i.e. removing of outliers
Method is taken in Method.txt
Data from #TrainingSet.txt
Molecular representation is  SMILES
Correlation coefficient (test set) with all outliers    0.8065
Standard Error of Estimation (Test set)    0.5580

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

 Number of  ID of          R2      dR2       SEE      Number of
 outliers   outlier                                   compounds
    0  :               : 0.8065:   0.0000:   0.5580:      101
    1  :            701: 0.8166:   0.0100:   0.5377:      100
    2  :            385: 0.8268:   0.0103:   0.5224:       99
    3  :            354: 0.8339:   0.0071:   0.5142:       98
    4  :            118: 0.8411:   0.0072:   0.5072:       97
    5  :            320: 0.8481:   0.0070:   0.4937:       96
