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    0.7988
Standard Error of Estimation (Test set)    0.5868

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

 Number of  ID of          R2      dR2       SEE      Number of
 outliers   outlier                                   compounds
    0  :               : 0.7988:   0.0000:   0.5868:      101
    1  :            385: 0.8096:   0.0108:   0.5724:      100
    2  :            701: 0.8196:   0.0100:   0.5567:       99
    3  :            405: 0.8278:   0.0082:   0.5407:       98
    4  :            354: 0.8357:   0.0079:   0.5326:       97
    5  :            118: 0.8419:   0.0062:   0.5278:       96
