This file contains prediction for the invisible validation set

Data taken from file #ValidationSet3.txt

The average of DefectSMILES =     0.05049
Substance falls into domain of applicability if DefectSMILES <      0.10098

Rm2(x,y) calculation for validation set from input file
n           =      17
r2          =    0.9189
r02         =    0.9086
rr02        =    0.9059
(r2-r02)/r2 =    0.0112 should be < 0.1
(r2-rr02)/r2=    0.0142 should be < 0.1
k           =    1.0042 should be 0.85 <  k < 1.15
kk          =    0.9053 should be 0.85 < kk < 1.15
Rm2(test)   =    0.8255 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =      17
r2          =    0.9189
r02         =    0.9059
rr02        =    0.9086
(r2-r02)/r2 =    0.0142 should be < 0.1
(r2-rr02)/r2=    0.0112 should be < 0.1
k           =    0.9053 should be 0.85 <  k < 1.15
kk          =    1.0042 should be 0.85 < kk < 1.15
R*m2(test)  =    0.8141 should be > 0.5

Average Rm2 = 0.8198 should be larger 0.5
Delta Rm2 = 0.0114 should be lower 0.2

IIC(validation)             =   0.7905
CII(validation)             =   0.9457
RMSE(validation)            =   0.1461
MAE(validation)             =   0.1224
CCC(validation)             =   0.9515
Y-randomization(validation) =   0.0666
q2(validation)              =   0.8992
q2_five_fold(validation)    =   0.9021

The number of active (not blocked) attributes      =24

Set:        CAS  :SMILES                                                               :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
*:              5:Oc1ccccc1C(=O)NCC(O)=O                                               :    -3.93587:     -0.4400:     -0.5210:      0.0810:      0.0306:    YES   
*:             27:c1c(C)c(ccc1C)C                                                      :     0.35647:      0.1600:      0.3096:     -0.1496:      0.0177:    YES   
*:             35:S(Cc1oc(cc1)CN(C)C)CCNc1[nH]cc(Cc2ccccc2)c1[N+](=O)[O-]              :    -4.58841:     -0.7300:     -0.6473:     -0.0827:      0.1088:          No
*:             46:[O-][n+]1ccc(cc1)\C=[N+](\[O-])/C(C)(C)C                             :    -3.84854:     -0.3800:     -0.5041:      0.1241:      1.1195:          No
*:             60:CC1=CC(=O)N(N1C)C2=CC=CC=C2                                          :    -1.32234:     -0.1140:     -0.0153:     -0.0987:      0.0324:    YES   
*:             71:C=C                                                                  :     0.03765:      0.3050:      0.2479:      0.0571:      0.0031:    YES   
*:             83:O(CC)c1ccccc1C(=O)N                                                  :    -2.02015:     -0.0460:     -0.1503:      0.1043:      0.0249:    YES   
*:             86:O1CC1                                                                :     0.41746:      0.0100:      0.3214:     -0.3114:      0.0066:    YES   
*:            111:OC(CC)(C)C                                                           :    -0.54834:      0.0700:      0.1345:     -0.0645:      0.0046:    YES   
*:            161:CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C                                   :    -2.31732:      0.0000:     -0.2078:      0.2078:      0.0363:    YES   
*:            187:FC(F)(F)c1c2nc(cc(c2ccc1)C(O)C1NCCCC1)C(F)(F)F                       :     3.17409:      0.6300:      0.8548:     -0.2248:      0.1061:          No
*:            198:O=C1Nc2c(C1)c(ccc2)CCN(CCC)CCC                                       :    -0.31875:      0.2500:      0.1789:      0.0711:      0.0328:    YES   
*:            199:C(C(F)(F)F)(Cl)Br                                                    :     1.03079:      0.3000:      0.4401:     -0.1401:      0.0587:    YES   
*:            200:CCC(C)NC1=CC(=C(I)C=C1)NC(C)CC                                       :     2.31236:      0.6400:      0.6880:     -0.0480:      0.0370:    YES   
*:            205:OC(=O)C1=C(NCCSCC2=C(Br)C=CC=N2)[NH]C=C1                             :    -3.74568:     -0.6700:     -0.4842:     -0.1858:      0.0544:    YES   
*:            216:S(CCNc1[nH]cc(Cc2ccccc2)c1[N+](=O)[O-])c1oc(cc1)CN(C)C               :    -4.82901:     -0.7300:     -0.6938:     -0.0362:      0.1086:          No
*:            222:[O-][N+](C1=CC=NC1NCCSCc2ccccn2)=O                                   :    -4.17127:     -0.6600:     -0.5666:     -0.0934:      0.0835:    YES   

The number of outliers is 4
