This file contains prediction for the invisible validation set

Data taken from file #ValidationSet2.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           =      17
r2          =    0.9878
r02         =    0.9860
rr02        =    0.9845
(r2-r02)/r2 =    0.0019 should be < 0.1
(r2-rr02)/r2=    0.0033 should be < 0.1
k           =    0.9773 should be 0.85 <  k < 1.15
kk          =    1.0218 should be 0.85 < kk < 1.15
Rm2(test)   =    0.9451 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =      17
r2          =    0.9878
r02         =    0.9845
rr02        =    0.9860
(r2-r02)/r2 =    0.0033 should be < 0.1
(r2-rr02)/r2=    0.0019 should be < 0.1
k           =    1.0218 should be 0.85 <  k < 1.15
kk          =    0.9773 should be 0.85 < kk < 1.15
R*m2(test)  =    0.9312 should be > 0.5

Average Rm2 = 0.9382 should be larger 0.5
Delta Rm2 = 0.0138 should be lower 0.2

IIC(validation)             =   0.5873
CII(validation)             =   0.9909
RMSE(validation)            =   0.1911
MAE(validation)             =   0.1585
CCC(validation)             =   0.9901
Y-randomization(validation) =   0.1133
q2(validation)              =   0.9834

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
*:       108-42-9:[che][48h]Nc1cc(Cl)ccc1                                                         :     2.92479:      3.3600:      3.1857:      0.1743:      0.0201:    YES   
*:       634-93-5:[che][48h]Clc1cc(Cl)cc(Cl)c1N                                                   :     4.07619:      4.3400:      4.0552:      0.2848:      0.0224:    YES   
*:       108-42-9:[jap][72h]Nc1cc(Cl)ccc1                                                         :     3.18403:      3.4600:      3.3815:      0.0785:      0.0152:    YES   
*:    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   
*:    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
*:       541-73-1:[jap][12h]Clc1cccc(Cl)c1                                                        :     3.42771:      3.6800:      3.5655:      0.1145:      0.0139:    YES   
*:        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   
*:        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   
*:       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 3
