The idealization i.e. removing of outliers
Method is taken in Method.txt
Data from #TrainingSet.txt
Molecular representation is  SMILES
Correlation coefficient (calibration set) with all outliers    0.8250
Standard Error of Estimation (calibration set)    0.4925

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

 Number of  ID of          R2      dR2       SEE      Number of
 outliers   outlier                                   compounds
    0  :               : 0.8250:   0.0000:   0.4925:       17
    1  :             56: 0.9084:   0.0834:   0.3862:       16
    2  :             85: 0.9354:   0.0271:   0.3670:       15
    3  :              2: 0.9468:   0.0114:   0.3410:       14
    4  :             27: 0.9572:   0.0104:   0.2840:       13
    5  :             13: 0.9655:   0.0083:   0.2892:       12
