This file contains prediction for the invisible validation set

Data taken from file #ValidationSet2.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           =      28
r2          =    0.8554
r02         =    0.8550
rr02        =    0.8545
(r2-r02)/r2 =    0.0004 should be < 0.1
(r2-rr02)/r2=    0.0010 should be < 0.1
k           =    0.9003 should be 0.85 <  k < 1.15
kk          =    0.9503 should be 0.85 < kk < 1.15
Rm2(test)   =    0.8391 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =      28
r2          =    0.8554
r02         =    0.8545
rr02        =    0.8550
(r2-r02)/r2 =    0.0010 should be < 0.1
(r2-rr02)/r2=    0.0004 should be < 0.1
k           =    0.9503 should be 0.85 <  k < 1.15
kk          =    0.9003 should be 0.85 < kk < 1.15
R*m2(test)  =    0.8298 should be > 0.5

Average Rm2 = 0.8345 should be larger 0.5
Delta Rm2 = 0.0093 should be lower 0.2

IIC(validation)             =   0.6178
CII(validation)             =   0.9070
RMSE(validation)            =   0.1855
MAE(validation)             =   0.1389
CCC(validation)             =   0.9242
Y-randomization(validation) =   0.0343
q2(validation)              =   0.8290
q2_five_fold(validation)    =   0.8176

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   
*:             14:FCCCn1ccnc1[N+](=O)[O-]                                              :    -2.84156:     -0.2400:     -0.3093:      0.0693:      0.0814:    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
*:             48:O(CC(O)CNC(C)C)c1cc(ccc1)C                                           :    -1.62946:      0.2800:     -0.0747:      0.3547:      0.0251:    YES   
*:             60:CC1=CC(=O)N(N1C)C2=CC=CC=C2                                          :    -1.32234:     -0.1140:     -0.0153:     -0.0987:      0.0324:    YES   
*:             69:C(C(F)(F)F)(OC(F)F)Cl                                                :     2.22284:      0.3380:      0.6707:     -0.3327:      0.0667:    YES   
*:             70:CC(=O)C                                                              :    -0.96547:     -0.1500:      0.0538:     -0.2038:      0.0058:    YES   
*:             71:C=C                                                                  :     0.03765:      0.3050:      0.2479:      0.0571:      0.0031:    YES   
*:             79:O(C(=O)C)c1ccccc1C(O)=O                                              :    -3.98260:     -0.5000:     -0.5301:      0.0301:      0.0301:    YES   
*:             93:CC1=CC=C(C=C1)C                                                      :     0.75885:      0.3470:      0.3874:     -0.0404:      0.0154:    YES   
*:             99:C1=CC=CC=C1                                                          :     0.78528:      0.3500:      0.3925:     -0.0425:      0.0140:    YES   
*:            101:C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl                                         :    -0.65329:      0.1100:      0.1142:     -0.0042:      0.0610:    YES   
*:            116:N(Cc1c2c(ccc1)cccc2)(CC=CC#CC(C)(C)C)C                               :    -0.07593:      0.0870:      0.2259:     -0.1389:      0.0490:    YES   
*:            122:[O-][N+](=Cc1ccccc1)C(C)(C)C                                         :    -1.49776:      0.0500:     -0.0492:      0.0992:      0.0557:    YES   
*:            125:O=C1NCNC(=O)C1(CC)c1ccccc1                                           :    -1.53048:     -0.0700:     -0.0556:     -0.0144:      0.0343:    YES   
*:            155:o1c2c(nc1NCCCOc1cc(ccc1)CN1CCCCC1)cccc2                              :     0.67793:      0.2200:      0.3718:     -0.1518:      0.0619:    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   
*:            172:s1cc(nc1NC(N)=N)-c1ccccc1                                            :    -4.15795:     -0.1800:     -0.5640:      0.3840:      0.0621:    YES   
*:            192:O=C1NC(=O)NC(=O)C1(CC)C                                              :    -3.62709:     -0.2220:     -0.4613:      0.2393:      0.0247:    YES   
*:            195:Oc1ccc(cc1)C(C)(C)c1ccc(O)cc1                                        :    -1.48103:     -0.1200:     -0.0460:     -0.0740:      0.0378:    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   
*:            208:Ic1c(NC(C)CC)cc(NC(C)CC)cc1                                          :     2.17701:      0.6400:      0.6619:     -0.0219:      0.0381:    YES   
*:            210:S(CCNc1[nH]ccc1[N+](=O)[O-])c1oc(cc1)CN(C)C                          :    -4.78924:     -1.1200:     -0.6862:     -0.4338:      0.0914:    YES   
*:            214:Ic1ccc(NC(CC)C)cc1NC(CC)C                                            :     2.68465:      0.6400:      0.7601:     -0.1201:      0.0370:    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   
*:            227:IC1=C(C=C(C=C1)NC(CC)C)NC(CC)C                                       :     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
