This file contains average values for statistical characteristics which were obtained
in 10 probes of the Monte Carlo optimization
SMILES taken from file #TotalSet'.txt
Method taken from file Method.txt

SMILES is used for the model
Threshold from 1 to 2

n is the number of compounds in set;
r is Correlation coefficient;
s is standard error of estimation;
F is Fischer F-ratio.
ns, r2s, ss, and Fs are statistical characteristics of Training set.
nc, r2c, sc, and Fc are statistical characteristics of invisible-Training set.
nt, r2t, st, and Ft are statistical characteristics of calibration set.

CCC is concordance correlation coefficient [1].
[1] L. I-Kuei Lin, A Concordance Correlation Coefficient to Evaluate Reproducibility,
Biometrics, 45(1)(1989) 255-268

Rm2av is the average of Rm2 metric, it should be > 0.5 [2]
[2] PK Ojha,I Mitra, RN Das,K Roy,Further exploring rm2 metrics for validation of QSPR models,
Chemometrics and Intelligent Laboratory Systems, 107(1) (2011) 194-205

IIC is the Index of ideality of correlation [3]
[3]AP Toropova, AA Toropov, The index of ideality of correlation: 
A criterion of predictability of QSAR models for skin permeability?
Science of The Total Environment, 586 (2017) 466-472

Number of epochs of optimization is 15
Number of probes of optimization is 10
Weight for dr in balance of correlations is 0.1
Start step of the optimization is 0.5*CW(SA)
Precision of the optimization is 0.1*CW(SA)
CW(SA) is weight of SA at the start

N111 is the number of SA which take place in training, 
in invisible training, and in calibration sets
W% is ratio of N111/(number of all SA)
N110 is number of SA which take place in Training and invisible-Training
N101 is number of SA which take place in Training and calibration
N100 is number of SA which take place in Training (only)

Model 
Involves from SMILES:
S(k)
SS(k)
Balance of correlations i.e. Training-Invisible training-Calibration system
The dr-weight is 0.1


Trshd:Nact :  ns :         rs2:       ss :    fs :  nc :         rc2:       sc :    fc :  nt :         rt2:       st :    ft :      CCC   :      Rm2av :      IIC   : W% :N111:N110:N101:N100: SplitDefect:NormSpltDef
    1:   65:   63:      0.3163:     1.532:     28:   63:      0.2362:     1.756:     19:   65:      0.8053:     0.412:    275:      0.3233:      0.5230:      0.2559:  88:  57:   3:   1:   4:    84.33000:    0.00000
