This file contains average values for statistical characteristics which were obtained
in 3 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 3 to 4

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 3
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)
Model is classification
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
    3:   33: 2763:      0.3115:     0.829:   1262: 2793:      0.3069:     0.834:   1244: 2754:      0.5510:     0.687:   3421:      0.4246:      0.0000:      0.4294: 100:  33:   0:   0:   0:    16.00000:    0.00000
