This file contains prediction for the invisible validation set

Data taken from file #ValidationSet4.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           =      13
r2          =    0.9881
r02         =    0.9880
rr02        =    0.9881
(r2-r02)/r2 =    0.0001 should be < 0.1
(r2-rr02)/r2=    0.0000 should be < 0.1
k           =    0.9972 should be 0.85 <  k < 1.15
kk          =    1.0011 should be 0.85 < kk < 1.15
Rm2(test)   =    0.9802 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =      13
r2          =    0.9881
r02         =    0.9881
rr02        =    0.9880
(r2-r02)/r2 =    0.0000 should be < 0.1
(r2-rr02)/r2=    0.0001 should be < 0.1
k           =    1.0011 should be 0.85 <  k < 1.15
kk          =    0.9972 should be 0.85 < kk < 1.15
R*m2(test)  =    0.9850 should be > 0.5

Average Rm2 = 0.9826 should be larger 0.5
Delta Rm2 = 0.0048 should be lower 0.2

IIC(validation)             =   0.9301
CII(validation)             =   0.9897
RMSE(validation)            =   0.1953
MAE(validation)             =   0.1551
CCC(validation)             =   0.9940
Y-randomization(validation) =   0.0303
q2(validation)              =   0.9848

The number of active (not blocked) attributes      =23

Set:        CAS  :SMILES                                                                          :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
*:       108-42-9:[jap][24h]Nc1cc(Cl)ccc1                                                         :     2.85146:      3.3000:      3.1303:      0.1697:      0.0164:    YES   
*:        88-74-4:[jap][24h]O=[N+]([O-])c1ccccc1N                                                 :     3.25942:      3.1800:      3.4384:     -0.2584:      0.0288:    YES   
*:    131860-33-8:[jap][24h]O=C(OC)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2                       :     6.37269:      5.9400:      5.7893:      0.1507:      0.0957:          No
*:        88-72-2:[che][24h]Cc1ccccc1[N+](=O)[O-]                                                 :     3.47187:      3.6300:      3.5988:      0.0312:      0.0296:    YES   
*:        71-41-0:[jap][48h]CCCCCO                                                                :     1.81407:      2.3300:      2.3470:     -0.0170:      0.0120:    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:[che][72h]Nc1cc(Cl)ccc1                                                         :     3.10400:      3.4600:      3.3210:      0.1390:      0.0162:    YES   
*:       100-02-7:[che][72h]O=[N+]([O-])c1ccc(O)cc1                                               :     3.63452:      3.9700:      3.7216:      0.2484:      0.0292:    YES   
*:        88-74-4:[che][72h]O=[N+]([O-])c1ccccc1N                                                 :     3.51196:      3.2500:      3.6291:     -0.3791:      0.0286:    YES   
*:    175013-18-0:[che][96h]O=C(OC)N(OC)c3ccccc3COc1ccn(n1)c2ccc(Cl)cc2                           :     9.25342:      7.8500:      7.9647:     -0.1147:      0.0794:          No
*:        95-57-8:[jap][12h]Oc1ccccc1Cl                                                           :     2.86100:      3.0100:      3.1375:     -0.1275:      0.0125:    YES   
*:       120-83-2:[jap][12h]Clc1cc(Cl)c(O)cc1                                                     :     3.46016:      3.8700:      3.5900:      0.2800:      0.0158:    YES   
*:        88-72-2:[jap][12h]Cc1ccccc1[N+](=O)[O-]                                                 :     3.47016:      3.5300:      3.5975:     -0.0675:      0.0269:    YES   

The number of outliers is 3
