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= 60 NactSFk= 60

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:
(...........:     0.28964:           2:          16:          16:          15:      0.0005:           2:          14:           3:          13:           4:          11:
+...........:    -0.24012:           3:           1:           2:           6:      0.0313:           0:           1:           1:           1:           2:           4:
-...........:     0.03096:           4:           1:           2:           6:      0.0313:           0:           1:           1:           1:           2:           4:
1...(.......:     0.83189:           5:           3:           5:           9:      0.0222:           0:           3:           1:           4:           2:           7:
1...........:     1.45624:           6:          24:          24:          23:      0.0000:           5:          19:           9:          15:           9:          14:
2...(.......:    -0.08718:           7:           1:           2:           4:      0.0264:           1:           0:           2:           0:           2:           2:
2...........:     0.08830:           8:          15:          19:          19:      0.0059:           5:          10:           9:          10:           9:          10:
2...1.......:    -0.17944:           9:           4:           6:           1:      0.0246:           1:           3:           5:           1:           1:           0:
3...........:     0.39620:          10:           7:           9:           8:      0.0037:           5:           2:           7:           2:           8:           0:
3...2.......:    -0.38155:          11:           2:           1:           3:      0.0094:           2:           0:           0:           1:           3:           0:
4...........:    -0.52359:          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:
=...(.......:     0.21559:          14:           1:           2:           6:      0.0313:           0:           1:           1:           1:           2:           4:
=...........:     0.25330:          15:           1:           2:           6:      0.0313:           0:           1:           1:           1:           2:           4:
C...(.......:    -0.46623:          16:           5:           5:           6:      0.0048:           0:           5:           0:           5:           1:           5:
C...........:     0.05034:          17:           7:           7:           8:      0.0037:           0:           7:           1:           6:           3:           5:
C...1.......:     0.57548:          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.......:     0.11501:          21:           2:           1:           3:      0.0094:           0:           2:           0:           1:           0:           3:
F...(.......:     0.31010:          22:           2:           1:           0:      1.0000:           0:           2:           0:           1:           0:           0:
F...........:     0.02685:          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..(.......:    -0.04160:          25:           1:           0:           1:      0.0009:           0:           1:           0:           0:           0:           1:
Br..........:     0.78951:          26:           1:           0:           2:      0.0151:           0:           1:           0:           0:           1:           1:
Br..1.......:         0.0:          27:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           1:
Cl..(.......:     0.33606:          28:           2:           3:           0:      1.0000:           0:           2:           1:           2:           0:           0:
Cl..........:     0.49394:          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...(.......:    -0.24355:          31:          11:          11:           7:      0.0086:           1:          10:           1:          10:           2:           5:
N...+.......:     0.48197:          32:           1:           2:           6:      0.0313:           0:           1:           1:           1:           2:           4:
N...........:    -0.76537:          33:          24:          24:          23:      0.0000:           5:          19:           9:          15:           9:          14:
N...1.......:     1.27077:          34:           1:           4:           3:      0.0222:           0:           1:           0:           4:           0:           3:
N...2.......:     1.05182:          35:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
N...3.......:    -0.78353:          36:           2:           1:           0:      1.0000:           1:           1:           0:           1:           0:           0:
O...(.......:     0.10966:          37:           4:           1:           3:      0.0052:           0:           4:           0:           1:           1:           2:
O...-.......:     0.17020:          38:           1:           2:           6:      0.0313:           0:           1:           1:           1:           2:           4:
O...........:    -0.26454:          39:           5:           4:           8:      0.0107:           0:           5:           1:           3:           2:           6:
O...1.......:    -0.17646:          40:           2:           0:           1:      0.0133:           0:           2:           0:           0:           0:           1:
O...=.......:    -0.22833:          41:           1:           2:           6:      0.0313:           0:           1:           1:           1:           2:           4:
O...C.......:     1.11960:          42:           2:           0:           1:      0.0133:           0:           2:           0:           0:           0:           1:
S...(.......:     1.01355:          43:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
S...........:     0.62046:          44:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
[...(.......:    -0.03237:          45:           1:           2:           6:      0.0313:           0:           1:           1:           1:           2:           4:
[...+.......:     0.05832:          46:           1:           2:           6:      0.0313:           0:           1:           1:           1:           2:           4:
[...-.......:     0.11008:          47:           1:           2:           6:      0.0313:           0:           1:           1:           1:           2:           4:
[...........:     0.01662:          48:           1:           2:           6:      0.0313:           0:           1:           1:           1:           2:           4:
[...=.......:         0.0:          49:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           1:
[...N.......:    -0.35466:          50:           1:           2:           6:      0.0313:           0:           1:           1:           1:           2:           4:
[...O.......:     0.37768:          51:           1:           2:           6:      0.0313:           0:           1:           1:           1:           2:           4:
[...[.......:     0.14677:          52:           1:           0:           1:      0.0009:           0:           1:           0:           0:           1:           0:
c...(.......:     0.26788:          53:          16:          16:          15:      0.0005:           2:          14:           3:          13:           4:          11:
c...........:     0.17772:          54:          24:          24:          23:      0.0000:           5:          19:           9:          15:           9:          14:
c...1.......:     2.06316:          55:          24:          24:          23:      0.0000:           5:          19:           9:          15:           9:          14:
c...2.......:     0.26166:          56:          15:          19:          18:      0.0048:           5:          10:           9:          10:           9:           9:
c...3.......:     1.28081:          57:           7:           9:           8:      0.0037:           5:           2:           7:           2:           8:           0:
c...4.......:     0.54827:          58:           3:           1:           2:      0.0076:           3:           0:           1:           0:           2:           0:
c...C.......:    -0.48936:          59:           3:           6:           6:      0.0151:           0:           3:           1:           5:           3:           3:
c...F.......:    -0.78123:          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.......:    -0.37035:          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.......:     0.09910:          65:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
c...c.......:     0.06431:          66:          24:          24:          23:      0.0000:           5:          19:           9:          15:           9:          14:
n...........:    -0.11649:          67:           4:           1:           1:      0.0246:           1:           3:           0:           1:           1:           0:
n...1.......:    -0.21468:          68:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
n...2.......:    -0.16177:          69:           2:           1:           1:      0.0133:           1:           1:           0:           1:           1:           0:
n...3.......:     0.86119:          70:           2:           0:           1:      0.0133:           1:           1:           0:           0:           1:           0:
n...c.......:     0.61327:          71:           4:           1:           1:      0.0246:           1:           3:           0:           1:           1:           0:
Threshold=1 Number of SMILES Attributes(SA)=71 Number of active SA=60

* List of attributes which are absent in invisible training set and not blocked:
   1 C...1.......
   2 Br..(.......
   3 Br..........
   4 N...2.......
   5 O...1.......
   6 O...C.......
   7 S...(.......
   8 S...........
   9 [...[.......
  10 c...F.......
  11 c...S.......
  12 n...1.......
  13 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...2.......
   6 N...3.......
   7 S...(.......
   8 S...........
   9 c...F.......
  10 c...S.......
  11 n...1.......

* List of attributes which are absent in invisible training and calibration sets and not blocked:
   1 C...1.......
   2 N...2.......
   3 S...(.......
   4 S...........
   5 c...F.......
   6 c...S.......
   7 n...1.......
