LIST OF STRUCTURAL ATTRIBUTES (SA) AND THEIR CORRELATION WEIGHTS


The total number of SMILES: in train set NsmsTRN=  33  in test set NsmsTST=  15 Nact=102 NactSFk=102

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 15

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:           0:           1:      0.0000:           0:           0:           0:           0:           0:           1:
(...........:    -0.32439:           2:          25:          20:          11:      0.0007:           6:          19:           7:          13:           0:          11:
+...........:     1.21118:           3:           7:           4:           3:      0.0012:           2:           5:           2:           2:           0:           3:
-...........:     0.81555:           4:           7:           4:           3:      0.0012:           2:           5:           2:           2:           0:           3:
1...(.......:     3.90411:           5:           7:          10:           4:      0.0050:           3:           4:           3:           7:           0:           4:
1...........:     2.18660:           6:          33:          33:          15:      0.0000:          11:          22:          14:          19:           3:          12:
2...(.......:     2.39893:           7:           5:           2:           0:      1.0000:           3:           2:           2:           0:           0:           0:
2...........:     2.50047:           8:          24:          27:           9:      0.0039:          11:          13:          14:          13:           3:           6:
2...1.......:     0.74865:           9:           5:           7:           1:      0.0141:           2:           3:           4:           3:           1:           0:
3...........:     2.10186:          10:          10:          16:           3:      0.0079:           8:           2:          13:           3:           3:           0:
3...2.......:     1.14728:          11:           2:           5:           1:      0.0020:           2:           0:           4:           1:           1:           0:
4...........:     0.79653:          12:           3:           3:           2:      0.0085:           3:           0:           3:           0:           2:           0:
4...3.......:     0.42319:          13:           1:           1:           0:      1.0000:           1:           0:           1:           0:           0:           0:
=...(.......:     2.01682:          14:           7:           5:           3:      0.0012:           2:           5:           3:           2:           0:           3:
=...........:     2.47998:          15:           7:           5:           3:      0.0012:           2:           5:           3:           2:           0:           3:
C...(.......:    -1.17474:          16:           8:           7:           3:      0.0039:           0:           8:           2:           5:           0:           3:
C...........:    -0.94563:          17:          11:          10:           5:      0.0000:           2:           9:           4:           6:           1:           4:
C...1.......:     1.94906:          18:           1:           1:           1:      0.0182:           0:           1:           0:           1:           0:           1:
C...2.......:         0.0:          19:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
C...3.......:     1.80341:          20:           2:           2:           1:      0.0020:           2:           0:           2:           0:           1:           0:
C...C.......:     1.04047:          21:           5:           2:           1:      0.0141:           0:           5:           1:           1:           0:           1:
C5......0...:     4.20313:          22:          29:          25:          13:      0.0003:           8:          21:           8:          17:           1:          12:
C5...A..1...:     5.29886:          23:           3:           6:           2:      0.0085:           3:           0:           6:           0:           2:           0:
C5...AH.1...:    -1.50457:          24:           1:           2:           0:      1.0000:           0:           1:           0:           2:           0:           0:
C6...A..1...:     1.65229:          25:           9:           6:           6:      0.0085:           0:           9:           0:           6:           0:           6:
C6...A..2...:     0.29540:          26:          15:          16:           7:      0.0006:           5:          10:           5:          11:           1:           6:
C6...A..3...:     5.99738:          27:           3:           6:           1:      0.0061:           3:           0:           6:           0:           1:           0:
C6...A..4...:    -0.30266:          28:           2:           1:           1:      0.0020:           2:           0:           1:           0:           1:           0:
C6...AH.2...:    -1.50469:          29:           2:           1:           0:      1.0000:           0:           2:           0:           1:           0:           0:
C6...AH.3...:     6.00329:          30:           2:           3:           0:      1.0000:           1:           1:           2:           1:           0:           0:
BOND00000000:     1.99661:          31:          26:          28:          12:      0.0003:           9:          17:          11:          17:           3:           9:
BOND10000000:     1.77755:          32:           7:           5:           3:      0.0012:           2:           5:           3:           2:           0:           3:
F...(.......:         0.0:          33:           0:           2:           1:      0.0000:           0:           0:           0:           2:           0:           1:
F...........:     0.99610:          34:           1:           2:           1:      0.0182:           0:           1:           0:           2:           0:           1:
F...C.......:         0.0:          35:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           1:
EC0-C...1...:    -0.44933:          36:           8:           5:           2:      0.0109:           0:           8:           1:           4:           0:           2:
EC0-C...2...:    -0.42744:          37:          33:          33:          15:      0.0000:          11:          22:          14:          19:           3:          12:
EC0-C...3...:    -0.30064:          38:          33:          33:          15:      0.0000:          11:          22:          14:          19:           3:          12:
EC0-C...4...:         0.0:          39:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           1:
EC0-F...1...:     0.88476:          40:           1:           2:           1:      0.0182:           0:           1:           0:           2:           0:           1:
EC0-Br..1...:     1.10166:          41:           1:           0:           1:      0.0182:           0:           1:           0:           0:           0:           1:
EC0-Cl..1...:     1.20221:          42:           3:           1:           1:      0.0061:           1:           2:           0:           1:           0:           1:
EC0-N...1...:     0.40415:          43:          33:          33:          15:      0.0000:          11:          22:          14:          19:           3:          12:
EC0-N...2...:    -0.89934:          44:           5:           7:           0:      1.0000:           1:           4:           3:           4:           0:           0:
EC0-N...3...:     0.37350:          45:           7:           4:           3:      0.0012:           2:           5:           2:           2:           0:           3:
EC0-O...1...:    -0.75251:          46:           8:           6:           3:      0.0039:           3:           5:           3:           3:           0:           3:
EC0-O...2...:    -0.00353:          47:           4:           2:           0:      1.0000:           0:           4:           0:           2:           0:           0:
EC0-S...2...:         0.0:          48:           0:           2:           0:      0.0000:           0:           0:           0:           2:           0:           0:
Br..(.......:     1.95298:          49:           1:           0:           1:      0.0182:           0:           1:           0:           0:           0:           1:
Br..........:     2.30134:          50:           1:           0:           1:      0.0182:           0:           1:           0:           0:           0:           1:
Br..1.......:     2.20335:          51:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
Cl..(.......:     1.32258:          52:           3:           1:           1:      0.0061:           1:           2:           0:           1:           0:           1:
Cl..........:     1.20370:          53:           3:           1:           1:      0.0061:           1:           2:           0:           1:           0:           1:
Cl..1.......:     0.29710:          54:           1:           0:           0:      1.0000:           1:           0:           0:           0:           0:           0:
HALO00000000:     3.69540:          55:          28:          30:          12:      0.0012:          10:          18:          14:          16:           3:           9:
HALO00100000:     2.14706:          56:           1:           0:           1:      0.0182:           0:           1:           0:           0:           0:           1:
HALO01000000:     1.80185:          57:           3:           1:           1:      0.0061:           1:           2:           0:           1:           0:           1:
HALO10000000:    -1.27971:          58:           1:           2:           1:      0.0182:           0:           1:           0:           2:           0:           1:
N...(.......:    -0.36158:          59:          14:          12:           7:      0.0020:           2:          12:           5:           7:           0:           7:
N...+.......:     0.56709:          60:           7:           4:           3:      0.0012:           2:           5:           2:           2:           0:           3:
N...........:    -1.01728:          61:          33:          33:          15:      0.0000:          11:          22:          14:          19:           3:          12:
N...1.......:     1.69942:          62:           5:           1:           2:      0.0026:           0:           5:           0:           1:           0:           2:
N...2.......:         0.0:          63:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
N...3.......:         0.0:          64:           0:           2:           0:      0.0000:           0:           0:           0:           2:           0:           0:
O...(.......:     1.29875:          65:           4:           4:           1:      0.0109:           0:           4:           2:           2:           0:           1:
O...-.......:    -0.29552:          66:           7:           4:           3:      0.0012:           2:           5:           2:           2:           0:           3:
O...........:    -1.15030:          67:          12:           8:           3:      0.0109:           3:           9:           3:           5:           0:           3:
O...1.......:     5.09961:          68:           3:           1:           0:      1.0000:           0:           3:           0:           1:           0:           0:
O...=.......:     1.70066:          69:           7:           5:           3:      0.0012:           2:           5:           3:           2:           0:           3:
O...C.......:     3.32784:          70:           3:           2:           0:      1.0000:           0:           3:           0:           2:           0:           0:
NNC-C...101.:    -0.09740:          71:           2:           2:           0:      1.0000:           0:           2:           0:           2:           0:           0:
NNC-C...110.:     0.94190:          72:           7:           5:           2:      0.0088:           0:           7:           1:           4:           0:           2:
NNC-C...211.:    -1.49974:          73:           3:           1:           0:      1.0000:           0:           3:           0:           1:           0:           0:
NNC-C...220.:    -0.05067:          74:          33:          33:          15:      0.0000:          11:          22:          14:          19:           3:          12:
NNC-C...312.:         0.0:          75:           0:           1:           0:      0.0000:           0:           0:           1:           0:           0:           0:
NNC-C...321.:    -1.17604:          76:          33:          33:          15:      0.0000:          11:          22:          14:          19:           3:          12:
NNC-C...330.:     0.20168:          77:          24:          26:          12:      0.0020:          10:          14:          12:          14:           3:           9:
NNC-C...413.:         0.0:          78:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           1:
NNC-F...110.:     0.27765:          79:           1:           2:           1:      0.0182:           0:           1:           0:           2:           0:           1:
NNC-Br..110.:     2.12360:          80:           1:           0:           1:      0.0182:           0:           1:           0:           0:           0:           1:
NNC-Cl..110.:     1.22971:          81:           3:           1:           1:      0.0061:           1:           2:           0:           1:           0:           1:
NNC-N...110.:     0.12346:          82:          33:          33:          15:      0.0000:          11:          22:          14:          19:           3:          12:
NNC-N...220.:    -1.12748:          83:           5:           7:           0:      1.0000:           1:           4:           3:           4:           0:           0:
NNC-N...312.:    -0.12200:          84:           7:           4:           3:      0.0012:           2:           5:           2:           2:           0:           3:
NNC-O...101.:    -0.09825:          85:           7:           4:           3:      0.0012:           2:           5:           2:           2:           0:           3:
NNC-O...110.:    -1.14669:          86:           2:           2:           0:      1.0000:           1:           1:           1:           1:           0:           0:
NNC-O...220.:     0.45123:          87:           4:           2:           0:      1.0000:           0:           4:           0:           2:           0:           0:
NNC-S...211.:         0.0:          88:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
NNC-S...220.:         0.0:          89:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
NOSP10000000:     3.86630:          90:          21:          24:          12:      0.0050:           8:          13:          11:          13:           3:           9:
NOSP10100000:         0.0:          91:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
NOSP11000000:     0.19098:          92:          12:           8:           3:      0.0109:           3:           9:           3:           5:           0:           3:
S...(.......:         0.0:          93:           0:           2:           0:      0.0000:           0:           0:           0:           2:           0:           0:
S...........:         0.0:          94:           0:           2:           0:      0.0000:           0:           0:           0:           2:           0:           0:
S...S.......:         0.0:          95:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
[...(.......:    -0.93868:          96:           7:           4:           3:      0.0012:           2:           5:           2:           2:           0:           3:
[...+.......:     0.32917:          97:           7:           4:           3:      0.0012:           2:           5:           2:           2:           0:           3:
[...-.......:    -0.03493:          98:           7:           4:           3:      0.0012:           2:           5:           2:           2:           0:           3:
[...........:     0.42159:          99:           7:           4:           3:      0.0012:           2:           5:           2:           2:           0:           3:
[...1.......:    -1.49706:         100:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
[...2.......:         0.0:         101:           0:           1:           1:      0.0000:           0:           0:           0:           1:           0:           1:
[...=.......:         0.0:         102:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           1:
[...N.......:     0.30270:         103:           7:           4:           3:      0.0012:           2:           5:           2:           2:           0:           3:
[...O.......:     0.11362:         104:           7:           4:           3:      0.0012:           2:           5:           2:           2:           0:           3:
[...[.......:         0.0:         105:           0:           1:           1:      0.0000:           0:           0:           1:           0:           0:           1:
c...(.......:     2.10860:         106:          25:          20:          11:      0.0007:           6:          19:           7:          13:           0:          11:
c...........:     0.04108:         107:          33:          33:          15:      0.0000:          11:          22:          14:          19:           3:          12:
c...1.......:     5.78335:         108:          33:          33:          15:      0.0000:          11:          22:          14:          19:           3:          12:
c...2.......:     1.72112:         109:          24:          26:           9:      0.0039:          11:          13:          14:          12:           3:           6:
c...3.......:     3.25098:         110:          10:          16:           3:      0.0079:           8:           2:          13:           3:           3:           0:
c...4.......:     0.79603:         111:           3:           3:           2:      0.0085:           3:           0:           3:           0:           2:           0:
c...C.......:    -0.60194:         112:           7:           7:           3:      0.0012:           2:           5:           4:           3:           1:           2:
c...F.......:    -1.44565:         113:           1:           2:           0:      1.0000:           0:           1:           0:           2:           0:           0:
c...Cl......:         0.0:         114:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
c...N.......:    -0.59594:         115:          25:          27:          11:      0.0007:          10:          15:          13:          14:           3:           8:
c...O.......:     1.10170:         116:           3:           0:           0:      1.0000:           1:           2:           0:           0:           0:           0:
c...S.......:         0.0:         117:           0:           2:           0:      0.0000:           0:           0:           0:           2:           0:           0:
c...c.......:    -0.20456:         118:          33:          33:          15:      0.0000:          11:          22:          14:          19:           3:          12:
n...........:     0.03847:         119:           5:           4:           0:      1.0000:           1:           4:           2:           2:           0:           0:
n...1.......:    -1.20490:         120:           1:           1:           0:      1.0000:           0:           1:           0:           1:           0:           0:
n...2.......:     2.44695:         121:           2:           3:           0:      1.0000:           1:           1:           2:           1:           0:           0:
n...3.......:     0.69217:         122:           3:           3:           0:      1.0000:           1:           2:           2:           1:           0:           0:
n...c.......:     2.72007:         123:           5:           4:           0:      1.0000:           1:           4:           2:           2:           0:           0:
Threshold=1 Number of SMILES Attributes(SA)=123 Number of active SA=102

* List of attributes which are absent in invisible training set and not blocked:
   1 EC0-Br..1...
   2 Br..(.......
   3 Br..........
   4 Br..1.......
   5 Cl..1.......
   6 HALO00100000
   7 NNC-Br..110.
   8 [...1.......
   9 c...O.......

* List of attributes which are absent in calibration set and not blocked:
   1 2...(.......
   2 4...3.......
   3 C5...AH.1...
   4 C6...AH.2...
   5 C6...AH.3...
   6 EC0-N...2...
   7 EC0-O...2...
   8 Br..1.......
   9 Cl..1.......
  10 O...1.......
  11 O...C.......
  12 NNC-C...101.
  13 NNC-C...211.
  14 NNC-N...220.
  15 NNC-O...110.
  16 NNC-O...220.
  17 [...1.......
  18 c...F.......
  19 c...O.......
  20 n...........
  21 n...1.......
  22 n...2.......
  23 n...3.......
  24 n...c.......

* List of attributes which are absent in invisible training and calibration sets and not blocked:
   1 Br..1.......
   2 Cl..1.......
   3 [...1.......
   4 c...O.......
