LIST OF STRUCTURAL ATTRIBUTES (SA) AND THEIR CORRELATION WEIGHTS


The total number of SMILES: in active training set NsmsA=2485  in passive training set NsmsP=2473  in calibratuion set NsmsC=2536 Nact= 30 NactSFk= 30

SMILES is used  in the model
ID is number of SA in the completed list of SAs
N1 is the number of SMILES in active training set with SA
N2 is the number of SMILES in passive training set with SA
N3 is the number of SMILES in calibration set with SA

The number of SMILES in active training set is 2485
The number of SMILES in passive training set is 2473
The number of SMILES in calibration set is 2536


 SAk        :        ID  :        NA  :        NP  :        NC  : DEFECT[SAk]:  Active 
#...........:           1:         120:         135:          85:      0.0001:  TRUE
(...........:           2:        2349:        2333:        2431:      0.0000:  TRUE
1...........:           3:        2217:        2213:        2316:      0.0000:  TRUE
2...........:           4:        1157:        1140:        1200:      0.0000:  TRUE
3...........:           5:         483:         475:         352:      0.0001:  TRUE
4...........:           6:         184:         184:          86:      0.0002:  TRUE
5...........:           7:          83:          64:          27:      0.0003:  TRUE
6...........:           8:          31:          22:          12:      0.0002:  TRUE
7...........:           9:          12:          14:           8:      0.0001:  TRUE
8...........:          10:           5:           5:           6:      0.0000:  TRUE
9...........:          11:           3:           0:           0:      1.0000:  FALSE
=...........:          12:        1875:        1824:        1783:      0.0000:  TRUE
B...........:          13:           0:           0:           0:      1.0000:  FALSE
C...........:          14:        2313:        2315:        2251:      0.0000:  TRUE
F...........:          15:         203:         198:         193:      0.0000:  TRUE
Br..........:          16:          73:          77:         117:      0.0001:  TRUE
I...........:          17:          53:          28:          27:      0.0002:  TRUE
Cl..........:          18:         388:         389:         504:      0.0001:  TRUE
N...........:          19:        1558:        1545:        1483:      0.0000:  TRUE
O...........:          20:        2070:        2031:        2022:      0.0000:  TRUE
P...........:          21:          75:          60:          67:      0.0001:  TRUE
S...........:          22:         398:         364:         412:      0.0000:  TRUE
[As]........:          23:           0:           0:           0:      1.0000:  FALSE
[Au]........:          24:           3:           0:           0:      1.0000:  FALSE
[Ge]........:          25:           1:           1:           0:      1.0000:  FALSE
[N+]........:          26:         191:         188:         241:      0.0001:  TRUE
[Hg]........:          27:           3:           6:           0:      1.0000:  FALSE
[N-]........:          28:           9:           7:           1:      0.0004:  TRUE
[O-]........:          29:         188:         183:         253:      0.0001:  TRUE
[Pb]........:          30:           1:           3:           0:      1.0000:  FALSE
[Se]........:          31:           0:           0:           1:      1.0000:  FALSE
[Si]........:          32:          12:          11:           5:      0.0002:  TRUE
[Sn]........:          33:           2:          14:           3:      1.0000:  FALSE
[n+]........:          34:           6:           2:          13:      0.0004:  TRUE
[nH]........:          35:          72:          87:          91:      0.0001:  TRUE
c...........:          36:        1884:        1861:        2098:      0.0000:  TRUE
n...........:          37:         496:         506:         511:      0.0000:  TRUE
o...........:          38:          66:          69:          88:      0.0001:  TRUE
s...........:          39:          61:          73:          73:      0.0000:  TRUE
Threshold=3 Number of SMILES Attributes(SA)=39 Number of active SA=30

* List of attributes which are absent in invisible training set and not blocked:
Empty

* List of attributes which are absent in calibration set and not blocked:
Empty

* List of attributes which are absent in invisible training and calibration sets and not blocked:
Empty
