LIST OF STRUCTURAL ATTRIBUTES (SA) AND THEIR CORRELATION WEIGHTS


The total number of SMILES: in train set NsmsTRN=  24  in calibration set NsmsCLB=  23 Nact= 37 NactSFk= 37

SMILES is used  in the model
ID is number of SA in the completed list of SAs
NSs is the number of SMILES in training set with SA
NSc is the number of SMILES in invisible training set with SA
NVs is the number of SMILES in calibration set with SA

The number of SMILES in training set is 24
The number of SMILES in calibration set is 23

TRN++ : how many times attribute is placed in structures
of the training set where endpoint higher than middle.
TRN-- : how many times attribute is placed in structures
of the training set where endpoint lower than middle.

iTRN++, iTRN--, CLB++, and CLB-- are the analogical data
for invisible training set and calibration set.

 SAk        : CW(SAk)    :        ID  :        NSs :        NSc :        NSv : DEFECT[SAk]: TRN++      : TRN--      : iTRN++     : iTRN--     : CALIB++    : CALIB--    :
(...(.......:         0.0:           1:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
(...........:     0.17319:           2:          16:          16:          15:      0.0005:           2:          14:           3:          13:           4:          11:
+...........:         0.0:           3:           1:           2:           6:      0.0000:           0:           1:           1:           1:           2:           4:
-...........:         0.0:           4:           1:           2:           6:      0.0000:           0:           1:           1:           1:           2:           4:
1...(.......:     0.46075:           5:           3:           5:           9:      0.0222:           0:           3:           1:           4:           2:           7:
1...........:     0.64661:           6:          24:          24:          23:      0.0000:           5:          19:           9:          15:           9:          14:
2...(.......:         0.0:           7:           1:           2:           4:      0.0000:           1:           0:           2:           0:           2:           2:
2...........:     0.27867:           8:          15:          19:          19:      0.0059:           5:          10:           9:          10:           9:          10:
2...1.......:    -0.06119:           9:           4:           6:           1:      0.0246:           1:           3:           5:           1:           1:           0:
3...........:     0.13570:          10:           7:           9:           8:      0.0037:           5:           2:           7:           2:           8:           0:
3...2.......:    -0.74417:          11:           2:           1:           3:      0.0094:           2:           0:           0:           1:           3:           0:
4...........:    -0.82608:          12:           3:           1:           2:      0.0076:           3:           0:           1:           0:           2:           0:
4...3.......:         0.0:          13:           0:           1:           1:      0.0000:           0:           0:           1:           0:           1:           0:
=...(.......:         0.0:          14:           1:           2:           6:      0.0000:           0:           1:           1:           1:           2:           4:
=...........:         0.0:          15:           1:           2:           6:      0.0000:           0:           1:           1:           1:           2:           4:
C...(.......:    -0.09205:          16:           5:           5:           6:      0.0048:           0:           5:           0:           5:           1:           5:
C...........:    -0.20679:          17:           7:           7:           8:      0.0037:           0:           7:           1:           6:           3:           5:
C...1.......:     0.34253:          18:           3:           0:           0:      1.0000:           0:           3:           0:           0:           0:           0:
C...2.......:         0.0:          19:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           1:
C...3.......:         0.0:          20:           0:           2:           2:      0.0000:           0:           0:           1:           1:           2:           0:
C...C.......:     0.29518:          21:           2:           1:           3:      0.0094:           0:           2:           0:           1:           0:           3:
F...(.......:     0.33553:          22:           2:           1:           0:      1.0000:           0:           2:           0:           1:           0:           0:
F...........:    -0.16847:          23:           2:           1:           0:      1.0000:           0:           2:           0:           1:           0:           0:
F...C.......:         0.0:          24:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
Br..(.......:         0.0:          25:           1:           0:           1:      0.0000:           0:           1:           0:           0:           0:           1:
Br..........:         0.0:          26:           1:           0:           2:      0.0000:           0:           1:           0:           0:           1:           1:
Br..1.......:         0.0:          27:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           1:
Cl..(.......:     0.13257:          28:           2:           3:           0:      1.0000:           0:           2:           1:           2:           0:           0:
Cl..........:     0.37937:          29:           2:           3:           1:      0.0133:           0:           2:           1:           2:           0:           1:
Cl..1.......:         0.0:          30:           0:           1:           1:      0.0000:           0:           0:           1:           0:           0:           1:
N...(.......:    -0.33592:          31:          11:          11:           7:      0.0086:           1:          10:           1:          10:           2:           5:
N...+.......:         0.0:          32:           1:           2:           6:      0.0000:           0:           1:           1:           1:           2:           4:
N...........:     0.05731:          33:          24:          24:          23:      0.0000:           5:          19:           9:          15:           9:          14:
N...1.......:         0.0:          34:           1:           4:           3:      0.0000:           0:           1:           0:           4:           0:           3:
N...2.......:         0.0:          35:           1:           0:           0:      0.0000:           0:           1:           0:           0:           0:           0:
N...3.......:    -0.63768:          36:           2:           1:           0:      1.0000:           1:           1:           0:           1:           0:           0:
O...(.......:     0.04578:          37:           4:           1:           3:      0.0052:           0:           4:           0:           1:           1:           2:
O...-.......:         0.0:          38:           1:           2:           6:      0.0000:           0:           1:           1:           1:           2:           4:
O...........:    -0.11896:          39:           5:           4:           8:      0.0107:           0:           5:           1:           3:           2:           6:
O...1.......:    -0.39809:          40:           2:           0:           1:      0.0133:           0:           2:           0:           0:           0:           1:
O...=.......:         0.0:          41:           1:           2:           6:      0.0000:           0:           1:           1:           1:           2:           4:
O...C.......:     0.61760:          42:           2:           0:           1:      0.0133:           0:           2:           0:           0:           0:           1:
S...(.......:         0.0:          43:           1:           0:           0:      0.0000:           0:           1:           0:           0:           0:           0:
S...........:         0.0:          44:           1:           0:           0:      0.0000:           0:           1:           0:           0:           0:           0:
[...(.......:         0.0:          45:           1:           2:           6:      0.0000:           0:           1:           1:           1:           2:           4:
[...+.......:         0.0:          46:           1:           2:           6:      0.0000:           0:           1:           1:           1:           2:           4:
[...-.......:         0.0:          47:           1:           2:           6:      0.0000:           0:           1:           1:           1:           2:           4:
[...........:         0.0:          48:           1:           2:           6:      0.0000:           0:           1:           1:           1:           2:           4:
[...=.......:         0.0:          49:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           1:
[...N.......:         0.0:          50:           1:           2:           6:      0.0000:           0:           1:           1:           1:           2:           4:
[...O.......:         0.0:          51:           1:           2:           6:      0.0000:           0:           1:           1:           1:           2:           4:
[...[.......:         0.0:          52:           1:           0:           1:      0.0000:           0:           1:           0:           0:           1:           0:
c...(.......:     0.21665:          53:          16:          16:          15:      0.0005:           2:          14:           3:          13:           4:          11:
c...........:     0.11139:          54:          24:          24:          23:      0.0000:           5:          19:           9:          15:           9:          14:
c...1.......:     1.73894:          55:          24:          24:          23:      0.0000:           5:          19:           9:          15:           9:          14:
c...2.......:     0.10885:          56:          15:          19:          18:      0.0048:           5:          10:           9:          10:           9:           9:
c...3.......:     0.95788:          57:           7:           9:           8:      0.0037:           5:           2:           7:           2:           8:           0:
c...4.......:     0.68215:          58:           3:           1:           2:      0.0076:           3:           0:           1:           0:           2:           0:
c...C.......:    -0.23040:          59:           3:           6:           6:      0.0151:           0:           3:           1:           5:           3:           3:
c...F.......:    -0.78970:          60:           2:           0:           0:      1.0000:           0:           2:           0:           0:           0:           0:
c...Br......:         0.0:          61:           0:           0:           1:      0.0000:           0:           0:           0:           0:           1:           0:
c...Cl......:         0.0:          62:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
c...N.......:    -0.60307:          63:          18:          17:          19:      0.0021:           5:          13:           9:           8:           7:          12:
c...O.......:         0.0:          64:           0:           2:           1:      0.0000:           0:           0:           0:           2:           0:           1:
c...S.......:         0.0:          65:           1:           0:           0:      0.0000:           0:           1:           0:           0:           0:           0:
c...c.......:    -0.03435:          66:          24:          24:          23:      0.0000:           5:          19:           9:          15:           9:          14:
n...........:    -0.42599:          67:           4:           1:           1:      0.0246:           1:           3:           0:           1:           1:           0:
n...1.......:         0.0:          68:           1:           0:           0:      0.0000:           0:           1:           0:           0:           0:           0:
n...2.......:    -0.42329:          69:           2:           1:           1:      0.0133:           1:           1:           0:           1:           1:           0:
n...3.......:     0.93658:          70:           2:           0:           1:      0.0133:           1:           1:           0:           0:           1:           0:
n...c.......:     0.61941:          71:           4:           1:           1:      0.0246:           1:           3:           0:           1:           1:           0:
Threshold=2 Number of SMILES Attributes(SA)=71 Number of active SA=37

* List of attributes which are absent in invisible training set and not blocked:
   1 C...1.......
   2 O...1.......
   3 O...C.......
   4 c...F.......
   5 n...3.......

* List of attributes which are absent in calibration set and not blocked:
   1 C...1.......
   2 F...(.......
   3 F...........
   4 Cl..(.......
   5 N...3.......
   6 c...F.......

* List of attributes which are absent in invisible training and calibration sets and not blocked:
   1 C...1.......
   2 c...F.......
