This file contains prediction for the invisible validation set

Data taken from file #ValidationSet3.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          =    0.9805
r02         =    0.9801
rr02        =    0.9789
(r2-r02)/r2 =    0.0004 should be < 0.1
(r2-rr02)/r2=    0.0016 should be < 0.1
k           =    0.9699 should be 0.85 <  k < 1.15
kk          =    1.0296 should be 0.85 < kk < 1.15
Rm2(test)   =    0.9612 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =      13
r2          =    0.9805
r02         =    0.9789
rr02        =    0.9801
(r2-r02)/r2 =    0.0016 should be < 0.1
(r2-rr02)/r2=    0.0004 should be < 0.1
k           =    1.0296 should be 0.85 <  k < 1.15
kk          =    0.9699 should be 0.85 < kk < 1.15
R*m2(test)  =    0.9418 should be > 0.5

Average Rm2 = 0.9515 should be larger 0.5
Delta Rm2 = 0.0194 should be lower 0.2

IIC(validation)             =   0.4410
CII(validation)             =   0.9862
RMSE(validation)            =   0.1927
MAE(validation)             =   0.1565
CCC(validation)             =   0.9833
Y-randomization(validation) =   0.0435
q2(validation)              =   0.9673

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   
*:       108-42-9:[che][24h]Nc1cc(Cl)ccc1                                                         :     2.77143:      3.3000:      3.0699:      0.2301:      0.0174:    YES   
*:    131860-33-8:[che][24h]O=C(OC)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2                       :     6.29266:      5.9400:      5.7289:      0.2111:      0.0967:          No
*:    131860-33-8:[jap][72h]O=C(OC)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2                       :     6.70526:      5.9600:      6.0405:     -0.0805:      0.0945:          No
*:        71-41-0:[che][72h]CCCCCO                                                                :     1.91326:      2.3300:      2.4219:     -0.0919:      0.0090:    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   
*:       541-73-1:[jap][12h]Clc1cccc(Cl)c1                                                        :     3.42771:      3.6800:      3.5655:      0.1145:      0.0139:    YES   
*:       108-95-2:[jap][12h]Oc1ccccc1                                                             :     2.29312:      2.7700:      2.7087:      0.0613:      0.0121:    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   
*:        99-99-0:[jap][12h]Cc1ccc(cc1)[N+](=O)[O-]                                               :     3.48580:      3.6200:      3.6093:      0.0107:      0.0283:    YES   
*:        90-15-3:[jap][12h]Oc2cccc1ccccc12                                                       :     3.24359:      3.8100:      3.4264:      0.3836:      0.0318:    YES   

The number of outliers is 2
