LIST OF STRUCTURAL ATTRIBUTES (SA) AND THEIR CORRELATION WEIGHTS


The total number of SMILES: in train set NsmsTRN=  33  in test set NsmsTST=  14 Nact=104 NactSFk=104

Hydrogen suppressed graph (HSG) is used in the model
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 33
The number of SMILES in calibration set is 14

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--    :
(...........:    -0.14797:           1:          22:          23:          10:      0.0015:           9:          13:           4:          19:           2:           8:
+...........:     0.27931:           2:           5:           7:           1:      0.0133:           3:           2:           1:           6:           0:           1:
-...........:     0.15232:           3:           5:           7:           1:      0.0133:           3:           2:           1:           6:           0:           1:
1...(.......:     3.32457:           4:           7:           9:           4:      0.0067:           5:           2:           3:           6:           0:           4:
1...........:     2.53656:           5:          33:          34:          14:      0.0000:          16:          17:           9:          25:           6:           8:
2...(.......:     3.24708:           6:           7:           0:           0:      1.0000:           5:           2:           0:           0:           0:           0:
2...........:     2.19901:           7:          26:          23:          11:      0.0001:          16:          10:           9:          14:           6:           5:
2...1.......:     0.90051:           8:           5:           7:           1:      0.0133:           3:           2:           3:           4:           1:           0:
3...........:     2.09779:           9:          15:          10:           5:      0.0049:          13:           2:           8:           2:           5:           0:
3...2.......:     2.55316:          10:           5:           2:           0:      1.0000:           4:           1:           2:           0:           0:           0:
4...........:     0.30285:          11:           5:           2:           1:      0.0133:           5:           0:           2:           0:           1:           0:
4...3.......:     0.50386:          12:           1:           1:           0:      1.0000:           1:           0:           1:           0:           0:           0:
=...(.......:     0.67463:          13:           6:           7:           1:      0.0158:           4:           2:           1:           6:           0:           1:
=...........:     0.57479:          14:           6:           7:           1:      0.0158:           4:           2:           1:           6:           0:           1:
C...(.......:    -1.49612:          15:           6:           6:           2:      0.0049:           1:           5:           1:           5:           0:           2:
C...........:    -1.14859:          16:           8:           9:           5:      0.0088:           3:           5:           2:           7:           2:           3:
C...1.......:         0.0:          17:           0:           3:           0:      0.0000:           0:           0:           0:           3:           0:           0:
C...3.......:     1.20148:          18:           2:           1:           2:      0.0206:           2:           0:           1:           0:           2:           0:
C...C.......:     0.29878:          19:           3:           2:           2:      0.0104:           1:           2:           0:           2:           0:           2:
C5......0...:     2.77456:          20:          26:          30:          11:      0.0001:          10:          16:           6:          24:           3:           8:
C5...A..1...:     5.50127:          21:           6:           3:           2:      0.0049:           6:           0:           3:           0:           2:           0:
C5...AH.1...:    -1.50248:          22:           1:           1:           1:      0.0206:           0:           1:           0:           1:           1:           0:
C6...A..1...:     1.92396:          23:           7:          11:           3:      0.0002:           0:           7:           0:          11:           0:           3:
C6...A..2...:     0.82795:          24:          13:          15:           9:      0.0113:           6:           7:           3:          12:           4:           5:
C6...A..3...:     5.49145:          25:           5:           5:           0:      1.0000:           5:           0:           5:           0:           0:           0:
C6...A..4...:    -0.30375:          26:           2:           1:           1:      0.0036:           2:           0:           1:           0:           1:           0:
C6...AH.2...:     1.00260:          27:           2:           1:           0:      1.0000:           0:           2:           0:           1:           0:           0:
C6...AH.3...:     1.98505:          28:           4:           1:           1:      0.0100:           3:           1:           0:           1:           1:           0:
BOND00000000:     1.47529:          29:          27:          27:          13:      0.0028:          12:          15:           8:          19:           6:           7:
BOND10000000:     2.01374:          30:           6:           7:           1:      0.0158:           4:           2:           1:           6:           0:           1:
F...(.......:     2.38384:          31:           2:           0:           0:      1.0000:           0:           2:           0:           0:           0:           0:
F...........:    -0.32250:          32:           2:           1:           0:      1.0000:           0:           2:           0:           1:           0:           0:
EC0-C...1...:     0.32289:          33:           5:           6:           2:      0.0012:           1:           4:           0:           6:           0:           2:
EC0-C...2...:    -0.28531:          34:          33:          34:          14:      0.0000:          16:          17:           9:          25:           6:           8:
EC0-C...3...:     0.00007:          35:          33:          34:          14:      0.0000:          16:          17:           9:          25:           6:           8:
EC0-F...1...:     0.02189:          36:           2:           1:           0:      1.0000:           0:           2:           0:           1:           0:           0:
EC0-Br..1...:     1.52832:          37:           1:           2:           0:      1.0000:           0:           1:           1:           1:           0:           0:
EC0-Cl..1...:     1.32545:          38:           2:           3:           2:      0.0206:           0:           2:           0:           3:           1:           1:
EC0-N...1...:    -0.06713:          39:          33:          34:          14:      0.0000:          16:          17:           9:          25:           6:           8:
EC0-N...2...:    -1.45461:          40:           8:           3:           2:      0.0100:           4:           4:           0:           3:           2:           0:
EC0-N...3...:     0.83363:          41:           5:           7:           1:      0.0133:           3:           2:           1:           6:           0:           1:
EC0-O...1...:    -1.00298:          42:           8:           8:           1:      0.0190:           5:           3:           1:           7:           0:           1:
EC0-O...2...:     3.79611:          43:           1:           2:           2:      0.0375:           0:           1:           1:           1:           0:           2:
EC0-S...2...:         0.0:          44:           0:           2:           0:      0.0000:           0:           0:           0:           2:           0:           0:
Br..(.......:    -0.24570:          45:           1:           1:           0:      1.0000:           0:           1:           0:           1:           0:           0:
Br..........:     1.88561:          46:           1:           2:           0:      1.0000:           0:           1:           1:           1:           0:           0:
Br..1.......:         0.0:          47:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
Cl..(.......:     2.38399:          48:           2:           2:           2:      0.0206:           0:           2:           0:           2:           1:           1:
Cl..........:     1.29585:          49:           2:           3:           2:      0.0206:           0:           2:           0:           3:           1:           1:
Cl..1.......:         0.0:          50:           0:           1:           1:      0.0000:           0:           0:           0:           1:           1:           0:
HALO00000000:     3.60252:          51:          28:          28:          12:      0.0002:          16:          12:           8:          20:           5:           7:
HALO00100000:     1.56515:          52:           1:           2:           0:      1.0000:           0:           1:           1:           1:           0:           0:
HALO01000000:     0.89834:          53:           2:           3:           2:      0.0206:           0:           2:           0:           3:           1:           1:
HALO10000000:    -0.70016:          54:           2:           1:           0:      1.0000:           0:           2:           0:           1:           0:           0:
N...(.......:    -0.50050:          55:          10:          14:           9:      0.0179:           3:           7:           2:          12:           2:           7:
N...+.......:    -0.39882:          56:           5:           7:           1:      0.0133:           3:           2:           1:           6:           0:           1:
N...........:    -1.05382:          57:          33:          34:          14:      0.0000:          16:          17:           9:          25:           6:           8:
N...1.......:     1.35055:          58:           4:           4:           1:      0.0100:           0:           4:           0:           4:           0:           1:
N...2.......:     4.72262:          59:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
N...3.......:    -1.50040:          60:           3:           1:           1:      0.0049:           1:           2:           0:           1:           1:           0:
O...(.......:     2.85243:          61:           2:           7:           1:      0.0036:           1:           1:           2:           5:           0:           1:
O...-.......:     0.28503:          62:           5:           7:           1:      0.0133:           3:           2:           1:           6:           0:           1:
O...........:    -0.75242:          63:           9:          10:           3:      0.0049:           5:           4:           2:           8:           0:           3:
O...1.......:     2.78318:          64:           3:           0:           0:      1.0000:           0:           3:           0:           0:           0:           0:
O...=.......:     0.74982:          65:           6:           7:           1:      0.0158:           4:           2:           1:           6:           0:           1:
O...C.......:    -0.27776:          66:           1:           1:           1:      0.0206:           0:           1:           0:           1:           0:           1:
NNC-C...101.:    -0.05222:          67:           1:           1:           0:      1.0000:           0:           1:           0:           1:           0:           0:
NNC-C...110.:     0.95465:          68:           5:           6:           2:      0.0012:           1:           4:           0:           6:           0:           2:
NNC-C...211.:     0.30302:          69:           2:           1:           1:      0.0036:           0:           2:           0:           1:           0:           1:
NNC-C...220.:    -0.26512:          70:          33:          34:          14:      0.0000:          16:          17:           9:          25:           6:           8:
NNC-C...312.:     2.90124:          71:           1:           0:           0:      1.0000:           1:           0:           0:           0:           0:           0:
NNC-C...321.:    -1.16574:          72:          33:          34:          14:      0.0000:          16:          17:           9:          25:           6:           8:
NNC-C...330.:     0.25156:          73:          23:          25:          10:      0.0005:          13:          10:           8:          17:           5:           5:
NNC-F...110.:    -0.20022:          74:           2:           1:           0:      1.0000:           0:           2:           0:           1:           0:           0:
NNC-Br..110.:     1.30075:          75:           1:           2:           0:      1.0000:           0:           1:           1:           1:           0:           0:
NNC-Cl..110.:     1.19624:          76:           2:           3:           2:      0.0206:           0:           2:           0:           3:           1:           1:
NNC-N...110.:     0.80054:          77:          33:          34:          14:      0.0000:          16:          17:           9:          25:           6:           8:
NNC-N...220.:    -1.11033:          78:           8:           3:           2:      0.0100:           4:           4:           0:           3:           2:           0:
NNC-N...312.:     0.28565:          79:           5:           7:           1:      0.0133:           3:           2:           1:           6:           0:           1:
NNC-O...101.:    -0.07418:          80:           5:           7:           1:      0.0133:           3:           2:           1:           6:           0:           1:
NNC-O...110.:    -0.69630:          81:           4:           1:           0:      1.0000:           2:           2:           0:           1:           0:           0:
NNC-O...220.:     3.82637:          82:           1:           2:           2:      0.0375:           0:           1:           1:           1:           0:           2:
NNC-S...211.:         0.0:          83:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
NNC-S...220.:         0.0:          84:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
NOSP10000000:     5.40071:          85:          24:          23:          11:      0.0017:          11:          13:           7:          16:           6:           5:
NOSP10100000:         0.0:          86:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
NOSP11000000:    -0.87779:          87:           9:          10:           3:      0.0049:           5:           4:           2:           8:           0:           3:
S...(.......:         0.0:          88:           0:           2:           0:      0.0000:           0:           0:           0:           2:           0:           0:
S...........:         0.0:          89:           0:           2:           0:      0.0000:           0:           0:           0:           2:           0:           0:
S...S.......:         0.0:          90:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
[...(.......:     1.10914:          91:           5:           7:           1:      0.0133:           3:           2:           1:           6:           0:           1:
[...+.......:    -0.02054:          92:           5:           7:           1:      0.0133:           3:           2:           1:           6:           0:           1:
[...-.......:     0.15276:          93:           5:           7:           1:      0.0133:           3:           2:           1:           6:           0:           1:
[...........:    -0.09165:          94:           5:           7:           1:      0.0133:           3:           2:           1:           6:           0:           1:
[...1.......:         0.0:          95:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           1:
[...2.......:         0.0:          96:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
[...=.......:     2.89665:          97:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
[...N.......:     0.46238:          98:           5:           7:           1:      0.0133:           3:           2:           1:           6:           0:           1:
[...O.......:     0.22379:          99:           5:           7:           1:      0.0133:           3:           2:           1:           6:           0:           1:
[...[.......:         0.0:         100:           0:           3:           0:      0.0000:           0:           0:           1:           2:           0:           0:
c...(.......:     2.45455:         101:          22:          23:          10:      0.0015:           9:          13:           4:          19:           2:           8:
c...........:     0.18356:         102:          33:          34:          14:      0.0000:          16:          17:           9:          25:           6:           8:
c...1.......:     5.79894:         103:          33:          34:          14:      0.0000:          16:          17:           9:          25:           6:           8:
c...2.......:     2.27746:         104:          26:          23:          11:      0.0001:          16:          10:           9:          14:           6:           5:
c...3.......:     3.40460:         105:          15:          10:           5:      0.0049:          13:           2:           8:           2:           5:           0:
c...4.......:     0.30023:         106:           5:           2:           1:      0.0133:           5:           0:           2:           0:           1:           0:
c...C.......:    -1.19789:         107:           7:           7:           3:      0.0002:           3:           4:           2:           5:           2:           1:
c...F.......:    -1.07219:         108:           2:           1:           0:      1.0000:           0:           2:           0:           1:           0:           0:
c...Br......:         0.0:         109:           0:           1:           0:      0.0000:           0:           0:           1:           0:           0:           0:
c...Cl......:         0.0:         110:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
c...N.......:     0.28259:         111:          26:          24:          12:      0.0018:          15:          11:           7:          17:           6:           6:
c...O.......:     2.14783:         112:           1:           1:           2:      0.0375:           1:           0:           1:           0:           0:           2:
c...S.......:         0.0:         113:           0:           2:           0:      0.0000:           0:           0:           0:           2:           0:           0:
c...c.......:    -0.44873:         114:          33:          34:          14:      0.0000:          16:          17:           9:          25:           6:           8:
n...(.......:     1.49770:         115:           2:           0:           0:      1.0000:           1:           1:           0:           0:           0:           0:
n...........:    -0.15013:         116:           6:           2:           1:      0.0158:           3:           3:           0:           2:           1:           0:
n...1.......:    -0.04938:         117:           1:           1:           0:      1.0000:           0:           1:           0:           1:           0:           0:
n...2.......:    -0.27516:         118:           5:           0:           1:      0.0133:           3:           2:           0:           0:           1:           0:
n...3.......:     3.45091:         119:           2:           1:           1:      0.0036:           2:           0:           0:           1:           1:           0:
n...c.......:     2.54669:         120:           6:           2:           1:      0.0158:           3:           3:           0:           2:           1:           0:
Threshold=1 Number of SMILES Attributes(SA)=120 Number of active SA=104

* List of attributes which are absent in invisible training set and not blocked:
   1 2...(.......
   2 F...(.......
   3 N...2.......
   4 O...1.......
   5 NNC-C...312.
   6 [...=.......
   7 n...(.......
   8 n...2.......

* List of attributes which are absent in calibration set and not blocked:
   1 2...(.......
   2 3...2.......
   3 4...3.......
   4 C6...A..3...
   5 C6...AH.2...
   6 F...(.......
   7 F...........
   8 EC0-F...1...
   9 EC0-Br..1...
  10 Br..(.......
  11 Br..........
  12 HALO00100000
  13 HALO10000000
  14 N...2.......
  15 O...1.......
  16 NNC-C...101.
  17 NNC-C...312.
  18 NNC-F...110.
  19 NNC-Br..110.
  20 NNC-O...110.
  21 [...=.......
  22 c...F.......
  23 n...(.......
  24 n...1.......

* List of attributes which are absent in invisible training and calibration sets and not blocked:
   1 2...(.......
   2 F...(.......
   3 N...2.......
   4 O...1.......
   5 NNC-C...312.
   6 [...=.......
   7 n...(.......
