This file contains prediction for the invisible validation set

Data taken from file #ValidationSet4.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           =      29
r2          =    0.8524
r02         =    0.8432
rr02        =    0.8463
(r2-r02)/r2 =    0.0108 should be < 0.1
(r2-rr02)/r2=    0.0072 should be < 0.1
k           =    0.9224 should be 0.85 <  k < 1.15
kk          =    0.9183 should be 0.85 < kk < 1.15
Rm2(test)   =    0.7705 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =      29
r2          =    0.8524
r02         =    0.8463
rr02        =    0.8432
(r2-r02)/r2 =    0.0072 should be < 0.1
(r2-rr02)/r2=    0.0108 should be < 0.1
k           =    0.9183 should be 0.85 <  k < 1.15
kk          =    0.9224 should be 0.85 < kk < 1.15
R*m2(test)  =    0.7859 should be > 0.5

Average Rm2 = 0.7782 should be larger 0.5
Delta Rm2 = 0.0153 should be lower 0.2

IIC(validation)             =   0.8759
CII(validation)             =   0.9207
RMSE(validation)            =   0.2055
MAE(validation)             =   0.1584
CCC(validation)             =   0.9195
Y-randomization(validation) =   0.0403
q2(validation)              =   0.8263
q2_five_fold(validation)    =   0.8255

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   
*:             16:o1nc(c2c1cccc2)-c1ccccc1C(N)CC=C                                      :    -1.32172:      0.0000:     -0.0152:      0.0152:      0.0641:    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
*:             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   
*:             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   
*:             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   
*:            105:CC1=CC(=CC=C1)C                                                       :     0.75885:      0.2580:      0.3874:     -0.1294:      0.0154:    YES   
*:            111:OC(CC)(C)C                                                            :    -0.54834:      0.0700:      0.1345:     -0.0645:      0.0046:    YES   
*:            113:O=C(N(C1CCN(CC1)CCc1ccccc1)c1ccccc1)CC                                :     0.75387:      0.5780:      0.3865:      0.1915:      0.0470:    YES   
*:            125:O=C1NCNC(=O)C1(CC)c1ccccc1                                            :    -1.53048:     -0.0700:     -0.0556:     -0.0144:      0.0343:    YES   
*:            136:N1(CCCCC1)C1(CCCCC1)c1ccccc1                                          :     3.16505:      0.5000:      0.8530:     -0.3530:      0.0302:    YES   
*:            162:CCCCCC                                                                :     1.44362:      0.7700:      0.5199:      0.2501:      0.0013:    YES   
*:            172:s1cc(nc1NC(N)=N)-c1ccccc1                                             :    -4.15795:     -0.1800:     -0.5640:      0.3840:      0.0621:    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
*:            188:CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F               :    -1.40943:     -0.0200:     -0.0321:      0.0121:      0.0967:    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   
*:            207:CC(C)OC1=CC2=C(C=C1CNC3CCCNC3C4=CC=CC=C4)N=C(C)S2                     :    -1.46263:      0.3200:     -0.0424:      0.3624:      0.0883:    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   
*:            230:CCCCCCC                                                               :     1.68422:      0.8100:      0.5665:      0.2435:      0.0015:    YES   

The number of outliers is 3
