This file contains prediction for the invisible validation set

Data taken from file #ValidationSet.txt

The average of DefectSMILES =     6.51720
Substance falls into domain of applicability if DefectSMILES <     13.03439

Rm2(x,y) calculation for validation set from input file
n           =      39
r2          =    0.8975
r02         =    0.8911
rr02        =    0.8970
(r2-r02)/r2 =    0.0070 should be < 0.1
(r2-rr02)/r2=    0.0005 should be < 0.1
k           =    1.0207 should be 0.85 <  k < 1.15
kk          =    0.9703 should be 0.85 < kk < 1.15
Rm2(test)   =    0.8261 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =      39
r2          =    0.8975
r02         =    0.8970
rr02        =    0.8911
(r2-r02)/r2 =    0.0005 should be < 0.1
(r2-rr02)/r2=    0.0070 should be < 0.1
k           =    0.9703 should be 0.85 <  k < 1.15
kk          =    1.0207 should be 0.85 < kk < 1.15
R*m2(test)  =    0.8780 should be > 0.5

Average Rm2 = 0.8520 should be larger 0.5
Delta Rm2 = 0.0519 should be lower 0.2

IIC                  =   0.7467
RMSE                 =   0.4657
MAE                  =   0.3576
CCC                  =   0.9436
Y-randomization test =   0.0268
q2(validation)       =   0.8821

The number of active (not blocked) attributes      =819

Set:          CAS  :SMILES                                        :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
*:       124-18-5:CCCCCCCCCCx                                   :    28.51520:     -4.7000:     -4.8189:      0.1189:      0.2090:    YES   
*:       493-01-6:C1CCC2CCCCC2C1x                               :    45.53622:     -3.3000:     -3.2036:     -0.0964:      0.2831:    YES   
*:       108-85-0:C1CCC(CC1)Brx                                 :    33.18631:     -3.4000:     -4.3756:      0.9756:      4.3019:    YES   
*:      6876-23-9:CC1CCCCC1Cx                                   :    33.80464:     -4.6000:     -4.3169:     -0.2831:      1.2428:    YES   
*:        75-29-6:CC(C)Clx                                      :    18.22589:     -5.9000:     -5.7953:     -0.1047:      0.2394:    YES   
*:        75-26-3:CC(C)Brx                                      :    24.81096:     -5.4000:     -5.1704:     -0.2296:      1.1762:    YES   
*:       540-49-8:C(=CBr)Brx                                    :    36.79917:     -3.7000:     -4.0328:      0.3328:      0.2166:    YES   
*:       513-37-1:CC(=CCl)Cx                                    :    22.47420:     -4.5000:     -5.3921:      0.8921:      0.2020:    YES   
*:       108-38-3:CC1=CC(=CC=C1)Cx                              :    35.97263:     -3.3000:     -4.1112:      0.8112:      0.3118:    YES   
*:       526-73-8:CC1=C(C(=CC=C1)C)Cx                           :    43.91545:     -3.1000:     -3.3574:      0.2574:      0.3793:    YES   
*:       103-65-1:CCCC1=CC=CC=C1x                               :    47.58227:     -3.5000:     -3.0095:     -0.4905:      0.3496:    YES   
*:       104-51-8:CCCCC1=CC=CC=C1x                              :    49.19648:     -3.4000:     -2.8563:     -0.5437:      0.3390:    YES   
*:       462-06-6:C1=CC=C(C=C1)Fx                               :    28.05482:     -4.1000:     -4.8626:      0.7626:      0.2562:    YES   
*:       108-86-1:C1=CC=C(C=C1)Brx                              :    37.81676:     -3.3000:     -3.9362:      0.6362:      4.3737:    YES   
*:       694-80-4:C1=CC=C(C(=C1)Cl)Brx                          :    52.20642:     -2.4000:     -2.5707:      0.1707:      2.3989:    YES   
*:     30583-33-6:CC1=CC(=C(C=C1Cl)Cl)Clx                       :    55.67261:     -3.0000:     -2.2417:     -0.7583:      0.4480:    YES   
*:       110-86-1:C1=CC=NC=C1x                                  :    38.85796:     -4.0000:     -3.8374:     -0.1626:      9.2646:    YES   
*:      4904-61-4:C1CC=CCCC=CCCC=C1x                            :    47.39466:     -2.7000:     -3.0273:      0.3273:      0.3759:    YES   
*:      1678-91-7:CCC1CCCCC1x                                   :    33.42876:     -4.3000:     -4.3526:      0.0526:      0.2502:    YES   
*:       106-93-4:C(CBr)Brx                                     :    33.10595:     -4.2000:     -4.3832:      0.1832:      0.1994:    YES   
*:       106-94-5:CCCBrx                                        :    28.32618:     -5.2000:     -4.8368:     -0.3632:      0.1598:    YES   
*:       108-88-3:CC1=CC=CC=C1x                                 :    39.39757:     -3.4000:     -3.7862:      0.3862:      0.3252:    YES   
*:       541-73-1:C1=CC(=CC(=C1)Cl)Clx                          :    42.68343:     -3.4000:     -3.4744:      0.0744:      0.4469:    YES   
*:        90-13-1:C1=CC=C2C(=C1)C=CC=C2Clx                      :    67.38282:     -2.0000:     -1.1305:     -0.8695:      4.4230:    YES   
*:       111-84-2:CCCCCCCCCx                                    :    26.59870:     -4.9200:     -5.0007:      0.0807:      0.1931:    YES   
*:       112-89-0:CCCCCCCCCCCCCCBrx                             :    52.72582:     -2.5300:     -2.5214:     -0.0086:      0.2998:    YES   
*:       110-63-4:C(CCO)COx                                     :    12.74001:     -6.5700:     -6.3159:     -0.2541:      1.3003:    YES   
*:        64-19-7:CC(=O)Ox                                      :    10.02695:     -6.2700:     -6.5733:      0.3033:      1.2122:    YES   
*:       107-83-5:CCCC(C)Cx                                     :    21.24769:     -5.4900:     -5.5085:      0.0185:      0.1525:    YES   
*:       142-82-5:CCCCCCCx                                      :    22.76571:     -5.0100:     -5.3645:      0.3545:      0.1614:    YES   
*:        75-15-0:C(=S)=Sx                                      :    40.51289:     -3.1800:     -3.6803:      0.5003:     37.0371:          No
*:       110-54-3:CCCCCCy                                       :    18.52600:     -5.6830:     -5.7668:      0.0838:      0.1611:    YES   
*:       110-82-7:C1CCCCC1y                                     :    25.90429:     -4.9870:     -5.0666:      0.0796:      2.1933:    YES   
*:        71-43-2:C1=CC=CC=C1y                                  :    31.40248:     -3.8590:     -4.5449:      0.6859:      2.2733:    YES   
*:       541-73-1:C1=CC(=CC(=C1)Cl)Cly                          :    41.66727:     -2.5950:     -3.5708:      0.9758:      0.4459:    YES   
*:        67-56-1:COy                                           :   -11.21516:     -8.7420:     -8.5891:     -0.1529:      8.0963:    YES   
*:        71-23-8:CCCOy                                         :    14.16732:     -6.4570:     -6.1804:     -0.2766:      0.1987:    YES   
*:       111-87-5:CCCCCCCCOy                                    :    26.17339:     -5.0500:     -5.0411:     -0.0089:      0.2658:    YES   
*:       112-42-5:CCCCCCCCCCCOy                                 :    31.92288:     -4.2160:     -4.4955:      0.2795:      0.3134:    YES   

The number of outliers is 1
