This file contains prediction for the invisible validation set

Data taken from file #ValidationSet5.txt

The average of DefectSMILES =     0.03106
Substance falls into domain of applicability if DefectSMILES <      0.06212

Rm2(x,y) calculation for validation set from input file
n           =      14
r2          =    0.9835
r02         =    0.9833
rr02        =    0.9827
(r2-r02)/r2 =    0.0002 should be < 0.1
(r2-rr02)/r2=    0.0008 should be < 0.1
k           =    0.9644 should be 0.85 <  k < 1.15
kk          =    1.0352 should be 0.85 < kk < 1.15
Rm2(test)   =    0.9714 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =      14
r2          =    0.9835
r02         =    0.9827
rr02        =    0.9833
(r2-r02)/r2 =    0.0008 should be < 0.1
(r2-rr02)/r2=    0.0002 should be < 0.1
k           =    1.0352 should be 0.85 <  k < 1.15
kk          =    0.9644 should be 0.85 < kk < 1.15
R*m2(test)  =    0.9555 should be > 0.5

Average Rm2 = 0.9635 should be larger 0.5
Delta Rm2 = 0.0159 should be lower 0.2

IIC(validation)             =   0.2884
CII(validation)             =   0.9855
RMSE(validation)            =   0.2227
MAE(validation)             =   0.1569
CCC(validation)             =   0.9850
Y-randomization(validation) =   0.1180
q2(validation)              =   0.9445

The number of active (not blocked) attributes      =23

Set:        CAS  :SMILES                                                                      :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
*:       554-00-7:[che][24h]Clc1cc(Cl)c(N)cc1                                                 :     3.35495:      3.8100:      3.5105:      0.2995:      0.0193:    YES   
*:        97-00-7:[che][24h]O=[N+]([O-])c1cc(ccc1Cl)[N+]([O-])=O                              :     4.84449:      5.1800:      4.6353:      0.5447:      0.0447:    YES   
*:        71-41-0:[jap][48h]CCCCCO                                                            :     1.81407:      2.3300:      2.3470:     -0.0170:      0.0120:    YES   
*:       108-42-9:[che][48h]Nc1cc(Cl)ccc1                                                     :     2.92479:      3.3600:      3.1857:      0.1743:      0.0201:    YES   
*:        88-72-2:[che][48h]Cc1ccccc1[N+](=O)[O-]                                             :     3.62522:      3.6300:      3.7146:     -0.0846:      0.0323:    YES   
*:    175013-18-0:[che][48h]O=C(OC)N(OC)c3ccccc3COc1ccn(n1)c2ccc(Cl)cc2                       :     8.97753:      7.7900:      7.7563:      0.0337:      0.0847:          No
*:       108-42-9:[jap][72h]Nc1cc(Cl)ccc1                                                     :     3.18403:      3.4600:      3.3815:      0.0785:      0.0152:    YES   
*:       108-42-9:[che][72h]Nc1cc(Cl)ccc1                                                     :     3.10400:      3.4600:      3.3210:      0.1390:      0.0162:    YES   
*:       100-02-7:[che][96h]O=[N+]([O-])c1ccc(O)cc1                                           :     3.73120:      3.9900:      3.7946:      0.1954:      0.0278:    YES   
*:       108-95-2:[jap][12h]Oc1ccccc1                                                         :     2.29312:      2.7700:      2.7087:      0.0613:      0.0121:    YES   
*:       106-48-9:[jap][12h]Oc1ccc(Cl)cc1                                                     :     2.87664:      3.4200:      3.1493:      0.2707:      0.0139:    YES   
*:       120-83-2:[jap][12h]Clc1cc(Cl)c(O)cc1                                                 :     3.46016:      3.8700:      3.5900:      0.2800:      0.0158:    YES   
*:        99-99-0:[jap][12h]Cc1ccc(cc1)[N+](=O)[O-]                                           :     3.48580:      3.6200:      3.6093:      0.0107:      0.0283:    YES   
*:       601-89-8:[jap][12h]O=[N+]([O-])c1c(O)cccc1O                                          :     3.31706:      3.4900:      3.4819:      0.0081:      0.0282:    YES   

The number of outliers is 1
