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:
(...........:     0.12687:           2:          16:          16:          15:      0.0005:           2:          14:           3:          13:           4:          11:
+...........:     0.44105:           3:           1:           2:           6:      0.0313:           0:           1:           1:           1:           2:           4:
-...........:     0.12525:           4:           1:           2:           6:      0.0313:           0:           1:           1:           1:           2:           4:
1...(.......:     0.68131:           5:           3:           5:           9:      0.0222:           0:           3:           1:           4:           2:           7:
1...........:     0.38966:           6:          24:          24:          23:      0.0000:           5:          19:           9:          15:           9:          14:
2...(.......:    -0.07090:           7:           1:           2:           4:      0.0264:           1:           0:           2:           0:           2:           2:
2...........:     0.46056:           8:          15:          19:          19:      0.0059:           5:          10:           9:          10:           9:          10:
2...1.......:    -0.35486:           9:           4:           6:           1:      0.0246:           1:           3:           5:           1:           1:           0:
3...........:     0.25494:          10:           7:           9:           8:      0.0037:           5:           2:           7:           2:           8:           0:
3...2.......:    -0.46942:          11:           2:           1:           3:      0.0094:           2:           0:           0:           1:           3:           0:
4...........:    -0.37351:          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:
=...(.......:     0.30994:          14:           1:           2:           6:      0.0313:           0:           1:           1:           1:           2:           4:
=...........:    -0.09520:          15:           1:           2:           6:      0.0313:           0:           1:           1:           1:           2:           4:
C...(.......:    -0.21258:          16:           5:           5:           6:      0.0048:           0:           5:           0:           5:           1:           5:
C...........:    -0.03868:          17:           7:           7:           8:      0.0037:           0:           7:           1:           6:           3:           5:
C...1.......:     0.55198:          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.......:     0.03872:          21:           2:           1:           3:      0.0094:           0:           2:           0:           1:           0:           3:
F...(.......:     0.15279:          22:           2:           1:           0:      1.0000:           0:           2:           0:           1:           0:           0:
F...........:     0.17323:          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..(.......:    -0.28767:          25:           1:           0:           1:      0.0009:           0:           1:           0:           0:           0:           1:
Br..........:     0.70458:          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..(.......:     0.23552:          28:           2:           3:           0:      1.0000:           0:           2:           1:           2:           0:           0:
Cl..........:     0.22447:          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...(.......:    -0.11184:          31:          11:          11:           7:      0.0086:           1:          10:           1:          10:           2:           5:
N...+.......:     0.30643:          32:           1:           2:           6:      0.0313:           0:           1:           1:           1:           2:           4:
N...........:    -0.54559:          33:          24:          24:          23:      0.0000:           5:          19:           9:          15:           9:          14:
N...1.......:     1.00376:          34:           1:           4:           3:      0.0222:           0:           1:           0:           4:           0:           3:
N...2.......:     1.04889:          35:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
N...3.......:    -0.85513:          36:           2:           1:           0:      1.0000:           1:           1:           0:           1:           0:           0:
O...(.......:     0.43623:          37:           4:           1:           3:      0.0052:           0:           4:           0:           1:           1:           2:
O...-.......:    -0.01950:          38:           1:           2:           6:      0.0313:           0:           1:           1:           1:           2:           4:
O...........:    -0.68635:          39:           5:           4:           8:      0.0107:           0:           5:           1:           3:           2:           6:
O...1.......:     0.33142:          40:           2:           0:           1:      0.0133:           0:           2:           0:           0:           0:           1:
O...=.......:     0.08950:          41:           1:           2:           6:      0.0313:           0:           1:           1:           1:           2:           4:
O...C.......:     0.84795:          42:           2:           0:           1:      0.0133:           0:           2:           0:           0:           0:           1:
S...(.......:     0.83813:          43:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
S...........:     0.31541:          44:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
[...(.......:     0.05025:          45:           1:           2:           6:      0.0313:           0:           1:           1:           1:           2:           4:
[...+.......:    -0.40432:          46:           1:           2:           6:      0.0313:           0:           1:           1:           1:           2:           4:
[...-.......:     0.39457:          47:           1:           2:           6:      0.0313:           0:           1:           1:           1:           2:           4:
[...........:     0.02678:          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.......:     0.14568:          50:           1:           2:           6:      0.0313:           0:           1:           1:           1:           2:           4:
[...O.......:     0.09671:          51:           1:           2:           6:      0.0313:           0:           1:           1:           1:           2:           4:
[...[.......:    -0.03611:          52:           1:           0:           1:      0.0009:           0:           1:           0:           0:           1:           0:
c...(.......:     0.22332:          53:          16:          16:          15:      0.0005:           2:          14:           3:          13:           4:          11:
c...........:     0.02525:          54:          24:          24:          23:      0.0000:           5:          19:           9:          15:           9:          14:
c...1.......:     1.41107:          55:          24:          24:          23:      0.0000:           5:          19:           9:          15:           9:          14:
c...2.......:     0.14048:          56:          15:          19:          18:      0.0048:           5:          10:           9:          10:           9:           9:
c...3.......:     0.98961:          57:           7:           9:           8:      0.0037:           5:           2:           7:           2:           8:           0:
c...4.......:     0.53036:          58:           3:           1:           2:      0.0076:           3:           0:           1:           0:           2:           0:
c...C.......:    -0.47247:          59:           3:           6:           6:      0.0151:           0:           3:           1:           5:           3:           3:
c...F.......:    -0.99551:          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.......:    -0.16701:          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.......:    -0.03766:          65:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
c...c.......:    -0.00140:          66:          24:          24:          23:      0.0000:           5:          19:           9:          15:           9:          14:
n...........:    -0.26962:          67:           4:           1:           1:      0.0246:           1:           3:           0:           1:           1:           0:
n...1.......:    -0.56600:          68:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
n...2.......:    -0.46649:          69:           2:           1:           1:      0.0133:           1:           1:           0:           1:           1:           0:
n...3.......:     0.80293:          70:           2:           0:           1:      0.0133:           1:           1:           0:           0:           1:           0:
n...c.......:     0.57233:          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.......
