This file contains average values for statistical characteristics which were obtained
in 3 probes of the Monte Carlo optimization
SMILES taken from file #TrainingSet.txt
Method taken from file Method.txt

SMILES is used for the model
Threshold from 1 to 10

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)
SS(k)
SSS(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:  291:   92:      0.8180:     2.977:    410:   87:      0.7869:     3.381:    317:   90:      0.5247:     3.897:     98:      0.8526:      0.3423:      0.6575:  86: 250:  17:  16:   8:   327.36000:    0.00000
    2:  227:   92:      0.6460:     4.157:    164:   87:      0.6536:     4.203:    161:   90:      0.3378:     4.521:     46:      0.7700:      0.2003:      0.5750:  94: 213:   6:   6:   2:   373.96000:    0.00000
    3:  204:   92:      0.7280:     3.644:    241:   87:      0.6873:     3.970:    194:   90:      0.4705:     4.159:     79:      0.7500:      0.3202:      0.5283:  96: 196:   3:   4:   1:   392.84000:    0.00000
    4:  174:   92:      0.5676:     4.592:    119:   87:      0.6623:     4.236:    168:   90:      0.4130:     4.165:     63:      0.7522:      0.2815:      0.7904:  97: 169:   2:   3:   0:   420.63000:    0.00000
    5:  151:   92:      0.6530:     4.114:    170:   87:      0.6208:     4.527:    140:   90:      0.3873:     4.333:     56:      0.7243:      0.2224:      0.5592:  99: 149:   2:   0:   0:   443.46000:    0.00000
    6:  135:   92:      0.6496:     4.131:    169:   87:      0.6089:     4.420:    135:   90:      0.3908:     4.116:     58:      0.7121: