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    0.8092
Standard Error of Estimation (Test set)    0.5524

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

 Number of  ID of          R2      dR2       SEE      Number of
 outliers   outlier                                   compounds
    0  :               : 0.8092:   0.0000:   0.5524:      101
    1  :            701: 0.8218:   0.0126:   0.5279:      100
    2  :            385: 0.8341:   0.0124:   0.5091:       99
    3  :            354: 0.8433:   0.0092:   0.4974:       98
    4  :            118: 0.8521:   0.0087:   0.4876:       97
    5  :            405: 0.8594:   0.0073:   0.4735:       96
