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
Hydrogen suppressed graph (HSG) is used for the model
Threshold from 1 to 3

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.
Rm2av is the average of Rm2 metric, it should be > 0.5 [1]
[1] PK Ojha,I Mitra, RN Das,K Roy,Chemometr Intell Lab 107(2011)194-205
Number of epochs of optimization is 25
Number of probes of optimization is 3
Weight for dr in balance of correlations is 0,1
Start step of the optimization is 0,1*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 subtraining, 
in calibration, and in test 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 graph:
EC0
NNC
C6
C5
Involves from SMILES:
S(k)
SS(k)
NOSP
HALO
BOND
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 : Rm2av : W% :N111:N110:N101:N100:SplitDefect
    1:  102:   33:    0.8954:     0.601:    265:   33:    0.8821:     0.701:    232:   15:    0.7686:     0.939:     43:    0.6663:  72:  73:  20:   5:   4:    24.41290
    2:   85:   33:    0.8900:     0.616:    251:   33:    0.8785:     0.726:    224:   15:    0.7621:     0.922:     42:    0.7026:  80:  68:  16:   0:   1:    17.23110
    3:   77:   33:    0.8874:     0.624:    244:   33:    0.8655:     0.810:    200:   15:    0.7498:     0.943:     39:    0.7078:  84:  65:  11:   0:   1:    12.22500
