This file contains prediction for the invisible validation set
Data taken from file #ValidationSet.txt

The average of DefectSMILES =     1.23315
Substance falls into domain of applicability if DefectSMILES <      2.46629

Set:          CAS  :SMILES                                              :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
*:      7083-63-8:Nc2cccc3Cc1ccccc1c23                                :    59.77649:      1.1300:      1.1835:     -0.0535:      1.0693:    YES   
*:     31835-64-0:Nc1cc(ccc1)c2cc(ccc2)[N+]([O-])=O                   :    56.85061:     -0.5500:      0.6589:     -1.2089:      1.4205:    YES   
*:       525-64-4:Nc1ccc2c3ccc(N)cc3Cc2c1                             :    64.08505:      0.4800:      1.9561:     -1.4761:      0.1208:    YES   
*:        92-67-1:Nc1ccc(cc1)c2ccccc2                                 :    51.58112:     -0.1400:     -0.2859:      0.1459:      0.0333:    YES   
*:     16452-01-0:Nc1ccc(C)cc1OC                                      :    37.60226:     -1.9600:     -2.7924:      0.8324:      2.1480:    YES   
*:      1140-28-9:Nc1ccc(cc1)c2ccccc2[N+]([O-])=O                     :    47.43249:     -0.9200:     -1.0298:      0.1098:      0.4012:    YES   
*:     13177-26-9:Nc2cc4cccc3c1ccccc1c(c2)c34                         :    82.10420:      3.2300:      5.1870:     -1.9570:      3.1000:          No
*:       947-73-9:Nc2cc3ccccc3c1ccccc12                               :    62.26227:      2.9800:      1.6293:      1.3507:      1.0514:    YES   
*:       580-15-4:Nc1ccc2ncccc2c1                                     :    42.06887:     -2.6700:     -1.9915:     -0.6785:      1.0758:    YES   
*:        98-16-8:FC(F)(F)c1cc(N)ccc1                                 :    40.52632:     -0.8000:     -2.2681:      1.4681:     14.0681:          No
*:       119-90-4:Nc1ccc(cc1OC)c2ccc(N)c(OC)c2                        :    63.00687:      0.1500:      1.7628:     -1.6128:      3.3119:          No
*:      6373-50-8:Nc1ccc(cc1)C2CCCCC2                                 :    35.79519:     -1.2400:     -3.1164:      1.8764:      0.1310:    YES   
*:      2876-22-4:Nc2cccc1nc3ccccc3nc12                               :    48.57913:     -0.0100:     -0.8242:      0.8142:      1.1609:    YES   
*:     18992-86-4:Nc2cccc1c3ccccc3nc12                                :    51.99628:     -1.0400:     -0.2115:     -0.8285:      0.1324:    YES   

The number of outliers is 3

Rm2(x,y) calculation for validation set from input file
n           =      14
r2          =    0.7124
r02         =    0.7103
rr02        =    0.7092
(r2-r02)/r2 =    0.0030 should be < 0.1
(r2-rr02)/r2=    0.0045 should be < 0.1
k           =    1.1443 should be 0.85 <  k < 1.15
kk          =    0.6207 should be 0.85 < kk < 1.15
Rm2(test)   =    0.6794 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =      14
r2          =    0.7124
r02         =    0.7092
rr02        =    0.7103
(r2-r02)/r2 =    0.0045 should be < 0.1
(r2-rr02)/r2=    0.0030 should be < 0.1
k           =    0.6207 should be 0.85 <  k < 1.15
kk          =    1.1443 should be 0.85 < kk < 1.15
R*m2(test)  =    0.6721 should be > 0.5

Average Rm2 = 0.6758 should be larger 0.5
Delta Rm2 = 0.0073 should be lower 0.2

RMSE=   1.2438
MAE =   1.0295

The number of active (not blocked) attributes      =104

