This file contains prediction for the invisible validation set

Data taken from file #ValidationSet5.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           =      24
r2          =    0.8432
r02         =    0.8429
rr02        =    0.8427
(r2-r02)/r2 =    0.0004 should be < 0.1
(r2-rr02)/r2=    0.0007 should be < 0.1
k           =    0.9971 should be 0.85 <  k < 1.15
kk          =    0.8455 should be 0.85 < kk < 1.15
Rm2(test)   =    0.8284 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =      24
r2          =    0.8432
r02         =    0.8427
rr02        =    0.8429
(r2-r02)/r2 =    0.0007 should be < 0.1
(r2-rr02)/r2=    0.0004 should be < 0.1
k           =    0.8455 should be 0.85 <  k < 1.15
kk          =    0.9971 should be 0.85 < kk < 1.15
R*m2(test)  =    0.8233 should be > 0.5

Average Rm2 = 0.8259 should be larger 0.5
Delta Rm2 = 0.0051 should be lower 0.2

IIC(validation)             =   0.5843
CII(validation)             =   0.9006
RMSE(validation)            =   0.1797
MAE(validation)             =   0.1357
CCC(validation)             =   0.9149
Y-randomization(validation) =   0.0460
q2(validation)              =   0.8053
q2_five_fold(validation)    =   0.8155

The number of active (not blocked) attributes      =24

Set:        CAS  :SMILES                                                               :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
*:              3:ClC1=C(NC2NCC=N2)C(=CC=C1)Cl                                         :    -0.65329:      0.1100:      0.1142:     -0.0042:      0.0610:    YES   
*:              5:Oc1ccccc1C(=O)NCC(O)=O                                               :    -3.93587:     -0.4400:     -0.5210:      0.0810:      0.0306:    YES   
*:             14:FCCCn1ccnc1[N+](=O)[O-]                                              :    -2.84156:     -0.2400:     -0.3093:      0.0693:      0.0814:    YES   
*:             22:C(C(F)(F)F)(F)Br                                                     :     1.72693:      0.2700:      0.5748:     -0.3048:      0.0515:    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
*:             47:C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC3=NC4=CC=CC=C4S3                       :    -1.19559:      0.1400:      0.0092:      0.1308:      0.0871:    YES   
*:             48:O(CC(O)CNC(C)C)c1cc(ccc1)C                                           :    -1.62946:      0.2800:     -0.0747:      0.3547:      0.0251:    YES   
*:             59:CN1N(C2=CC=CC=C2)C(=O)C(=C1C)F                                       :    -0.91807:     -0.0500:      0.0629:     -0.1129:      0.0421:    YES   
*:             60:CC1=CC(=O)N(N1C)C2=CC=CC=C2                                          :    -1.32234:     -0.1140:     -0.0153:     -0.0987:      0.0324:    YES   
*:             63:BrCCC                                                                :     0.35046:      0.2700:      0.3084:     -0.0384:      0.0127:    YES   
*:             79:O(C(=O)C)c1ccccc1C(O)=O                                              :    -3.98260:     -0.5000:     -0.5301:      0.0301:      0.0301:    YES   
*:             83:O(CC)c1ccccc1C(=O)N                                                  :    -2.02015:     -0.0460:     -0.1503:      0.1043:      0.0249:    YES   
*:             93:CC1=CC=C(C=C1)C                                                      :     0.75885:      0.3470:      0.3874:     -0.0404:      0.0154:    YES   
*:            101:C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl                                         :    -0.65329:      0.1100:      0.1142:     -0.0042:      0.0610:    YES   
*:            102:O1c2c(OC1)cc1N(OC)C=C(C(O)=O)C(=O)c1c2                               :    -5.73072:     -0.9210:     -0.8683:     -0.0527:      0.0502:    YES   
*:            111:OC(CC)(C)C                                                           :    -0.54834:      0.0700:      0.1345:     -0.0645:      0.0046:    YES   
*:            136:N1(CCCCC1)C1(CCCCC1)c1ccccc1                                         :     3.16505:      0.5000:      0.8530:     -0.3530:      0.0302:    YES   
*:            154:s1ccnc1NCCCOc1cc(ccc1)CN1CCCCC1                                      :    -0.00704:      0.4400:      0.2392:      0.2008:      0.0566:    YES   
*:            172:s1cc(nc1NC(N)=N)-c1ccccc1                                            :    -4.15795:     -0.1800:     -0.5640:      0.3840:      0.0621:    YES   
*:            176:CCC(=O)C                                                             :    -0.72486:     -0.0800:      0.1003:     -0.1803:      0.0061:    YES   
*:            200:CCC(C)NC1=CC(=C(I)C=C1)NC(C)CC                                       :     2.31236:      0.6400:      0.6880:     -0.0480:      0.0370:    YES   
*:            230:CCCCCCC                                                              :     1.68422:      0.8100:      0.5665:      0.2435:      0.0015:    YES   

The number of outliers is 2
