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= 85 NactSFk= 85

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:
(...........:    -0.12721:           2:          25:          20:          11:      0.0007:           6:          19:           7:          13:           0:          11:
+...........:     0.67200:           3:           7:           4:           3:      0.0012:           2:           5:           2:           2:           0:           3:
-...........:    -0.06576:           4:           7:           4:           3:      0.0012:           2:           5:           2:           2:           0:           3:
1...(.......:     3.90178:           5:           7:          10:           4:      0.0050:           3:           4:           3:           7:           0:           4:
1...........:     2.30409:           6:          33:          33:          15:      0.0000:          11:          22:          14:          19:           3:          12:
2...(.......:     1.78480:           7:           5:           2:           0:      1.0000:           3:           2:           2:           0:           0:           0:
2...........:     2.17331:           8:          24:          27:           9:      0.0039:          11:          13:          14:          13:           3:           6:
2...1.......:     1.09954:           9:           5:           7:           1:      0.0141:           2:           3:           4:           3:           1:           0:
3...........:     1.80133:          10:          10:          16:           3:      0.0079:           8:           2:          13:           3:           3:           0:
3...2.......:     0.99897:          11:           2:           5:           1:      0.0020:           2:           0:           4:           1:           1:           0:
4...........:     0.70119:          12:           3:           3:           2:      0.0085:           3:           0:           3:           0:           2:           0:
4...3.......:         0.0:          13:           1:           1:           0:      0.0000:           1:           0:           1:           0:           0:           0:
=...(.......:     2.84717:          14:           7:           5:           3:      0.0012:           2:           5:           3:           2:           0:           3:
=...........:     1.97797:          15:           7:           5:           3:      0.0012:           2:           5:           3:           2:           0:           3:
C...(.......:    -1.27927:          16:           8:           7:           3:      0.0039:           0:           8:           2:           5:           0:           3:
C...........:    -0.56195:          17:          11:          10:           5:      0.0000:           2:           9:           4:           6:           1:           4:
C...1.......:         0.0:          18:           1:           1:           1:      0.0000:           0:           1:           0:           1:           0:           1:
C...2.......:         0.0:          19:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
C...3.......:     1.94961:          20:           2:           2:           1:      0.0020:           2:           0:           2:           0:           1:           0:
C...C.......:     1.18857:          21:           5:           2:           1:      0.0141:           0:           5:           1:           1:           0:           1:
C5......0...:     4.20421:          22:          29:          25:          13:      0.0003:           8:          21:           8:          17:           1:          12:
C5...A..1...:     5.46251:          23:           3:           6:           2:      0.0085:           3:           0:           6:           0:           2:           0:
C5...AH.1...:         0.0:          24:           1:           2:           0:      0.0000:           0:           1:           0:           2:           0:           0:
C6...A..1...:     1.34796:          25:           9:           6:           6:      0.0085:           0:           9:           0:           6:           0:           6:
C6...A..2...:    -0.00482:          26:          15:          16:           7:      0.0006:           5:          10:           5:          11:           1:           6:
C6...A..3...:     6.00283:          27:           3:           6:           1:      0.0061:           3:           0:           6:           0:           1:           0:
C6...A..4...:    -0.09742:          28:           2:           1:           1:      0.0020:           2:           0:           1:           0:           1:           0:
C6...AH.2...:    -1.49512:          29:           2:           1:           0:      1.0000:           0:           2:           0:           1:           0:           0:
C6...AH.3...:     6.00150:          30:           2:           3:           0:      1.0000:           1:           1:           2:           1:           0:           0:
BOND00000000:     3.97994:          31:          26:          28:          12:      0.0003:           9:          17:          11:          17:           3:           9:
BOND10000000:     0.40824:          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...........:         0.0:          34:           1:           2:           1:      0.0000:           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...:     0.01307:          36:           8:           5:           2:      0.0109:           0:           8:           1:           4:           0:           2:
EC0-C...2...:    -0.50293:          37:          33:          33:          15:      0.0000:          11:          22:          14:          19:           3:          12:
EC0-C...3...:    -0.20342:          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...:         0.0:          40:           1:           2:           1:      0.0000:           0:           1:           0:           2:           0:           1:
EC0-Br..1...:         0.0:          41:           1:           0:           1:      0.0000:           0:           1:           0:           0:           0:           1:
EC0-Cl..1...:     0.90347:          42:           3:           1:           1:      0.0061:           1:           2:           0:           1:           0:           1:
EC0-N...1...:     0.41451:          43:          33:          33:          15:      0.0000:          11:          22:          14:          19:           3:          12:
EC0-N...2...:    -1.19635:          44:           5:           7:           0:      1.0000:           1:           4:           3:           4:           0:           0:
EC0-N...3...:     0.87400:          45:           7:           4:           3:      0.0012:           2:           5:           2:           2:           0:           3:
EC0-O...1...:    -0.62400:          46:           8:           6:           3:      0.0039:           3:           5:           3:           3:           0:           3:
EC0-O...2...:     0.01468:          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..(.......:         0.0:          49:           1:           0:           1:      0.0000:           0:           1:           0:           0:           0:           1:
Br..........:         0.0:          50:           1:           0:           1:      0.0000:           0:           1:           0:           0:           0:           1:
Br..1.......:         0.0:          51:           1:           0:           0:      0.0000:           0:           1:           0:           0:           0:           0:
Cl..(.......:     1.20060:          52:           3:           1:           1:      0.0061:           1:           2:           0:           1:           0:           1:
Cl..........:     0.90484:          53:           3:           1:           1:      0.0061:           1:           2:           0:           1:           0:           1:
Cl..1.......:         0.0:          54:           1:           0:           0:      0.0000:           1:           0:           0:           0:           0:           0:
HALO00000000:     2.59712:          55:          28:          30:          12:      0.0012:          10:          18:          14:          16:           3:           9:
HALO00100000:         0.0:          56:           1:           0:           1:      0.0000:           0:           1:           0:           0:           0:           1:
HALO01000000:     1.39856:          57:           3:           1:           1:      0.0061:           1:           2:           0:           1:           0:           1:
HALO10000000:         0.0:          58:           1:           2:           1:      0.0000:           0:           1:           0:           2:           0:           1:
N...(.......:    -0.59630:          59:          14:          12:           7:      0.0020:           2:          12:           5:           7:           0:           7:
N...+.......:     0.18483:          60:           7:           4:           3:      0.0012:           2:           5:           2:           2:           0:           3:
N...........:    -1.28361:          61:          33:          33:          15:      0.0000:          11:          22:          14:          19:           3:          12:
N...1.......:     1.30048:          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...(.......:     1.87444:          65:           4:           4:           1:      0.0109:           0:           4:           2:           2:           0:           1:
O...-.......:     1.05822:          66:           7:           4:           3:      0.0012:           2:           5:           2:           2:           0:           3:
O...........:    -0.89154:          67:          12:           8:           3:      0.0109:           3:           9:           3:           5:           0:           3:
O...1.......:     4.32973:          68:           3:           1:           0:      1.0000:           0:           3:           0:           1:           0:           0:
O...=.......:     2.91220:          69:           7:           5:           3:      0.0012:           2:           5:           3:           2:           0:           3:
O...C.......:     3.42879:          70:           3:           2:           0:      1.0000:           0:           3:           0:           2:           0:           0:
NNC-C...101.:    -0.55304:          71:           2:           2:           0:      1.0000:           0:           2:           0:           2:           0:           0:
NNC-C...110.:     0.64625:          72:           7:           5:           2:      0.0088:           0:           7:           1:           4:           0:           2:
NNC-C...211.:    -1.10290:          73:           3:           1:           0:      1.0000:           0:           3:           0:           1:           0:           0:
NNC-C...220.:    -0.24151:          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.:    -1.16660:          76:          33:          33:          15:      0.0000:          11:          22:          14:          19:           3:          12:
NNC-C...330.:     0.12117:          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.:         0.0:          79:           1:           2:           1:      0.0000:           0:           1:           0:           2:           0:           1:
NNC-Br..110.:         0.0:          80:           1:           0:           1:      0.0000:           0:           1:           0:           0:           0:           1:
NNC-Cl..110.:     1.19669:          81:           3:           1:           1:      0.0061:           1:           2:           0:           1:           0:           1:
NNC-N...110.:     0.91072:          82:          33:          33:          15:      0.0000:          11:          22:          14:          19:           3:          12:
NNC-N...220.:    -0.89802:          83:           5:           7:           0:      1.0000:           1:           4:           3:           4:           0:           0:
NNC-N...312.:     1.06519:          84:           7:           4:           3:      0.0012:           2:           5:           2:           2:           0:           3:
NNC-O...101.:    -0.02463:          85:           7:           4:           3:      0.0012:           2:           5:           2:           2:           0:           3:
NNC-O...110.:    -1.29958:          86:           2:           2:           0:      1.0000:           1:           1:           1:           1:           0:           0:
NNC-O...220.:     0.48788:          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:     3.66457:          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:    -1.03583:          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:
[...(.......:    -0.68443:          96:           7:           4:           3:      0.0012:           2:           5:           2:           2:           0:           3:
[...+.......:     0.42181:          97:           7:           4:           3:      0.0012:           2:           5:           2:           2:           0:           3:
[...-.......:     0.21397:          98:           7:           4:           3:      0.0012:           2:           5:           2:           2:           0:           3:
[...........:     0.28850:          99:           7:           4:           3:      0.0012:           2:           5:           2:           2:           0:           3:
[...1.......:         0.0:         100:           1:           0:           0:      0.0000:           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.......:     0.28346:         103:           7:           4:           3:      0.0012:           2:           5:           2:           2:           0:           3:
[...O.......:     0.68268:         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...(.......:     2.03507:         106:          25:          20:          11:      0.0007:           6:          19:           7:          13:           0:          11:
c...........:     0.05250:         107:          33:          33:          15:      0.0000:          11:          22:          14:          19:           3:          12:
c...1.......:     5.99752:         108:          33:          33:          15:      0.0000:          11:          22:          14:          19:           3:          12:
c...2.......:     1.90232:         109:          24:          26:           9:      0.0039:          11:          13:          14:          12:           3:           6:
c...3.......:     3.20263:         110:          10:          16:           3:      0.0079:           8:           2:          13:           3:           3:           0:
c...4.......:     0.85126:         111:           3:           3:           2:      0.0085:           3:           0:           3:           0:           2:           0:
c...C.......:    -0.72955:         112:           7:           7:           3:      0.0012:           2:           5:           4:           3:           1:           2:
c...F.......:         0.0:         113:           1:           2:           0:      0.0000:           0:           1:           0:           2:           0:           0:
c...Cl......:         0.0:         114:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
c...N.......:    -0.30971:         115:          25:          27:          11:      0.0007:          10:          15:          13:          14:           3:           8:
c...O.......:     1.84604:         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.......:    -0.12500:         118:          33:          33:          15:      0.0000:          11:          22:          14:          19:           3:          12:
n...........:    -0.52178:         119:           5:           4:           0:      1.0000:           1:           4:           2:           2:           0:           0:
n...1.......:         0.0:         120:           1:           1:           0:      0.0000:           0:           1:           0:           1:           0:           0:
n...2.......:     2.50000:         121:           2:           3:           0:      1.0000:           1:           1:           2:           1:           0:           0:
n...3.......:     0.47428:         122:           3:           3:           0:      1.0000:           1:           2:           2:           1:           0:           0:
n...c.......:     2.87038:         123:           5:           4:           0:      1.0000:           1:           4:           2:           2:           0:           0:
Threshold=2 Number of SMILES Attributes(SA)=123 Number of active SA=85

* List of attributes which are absent in invisible training set and not blocked:
   1 c...O.......

* List of attributes which are absent in calibration set and not blocked:
   1 2...(.......
   2 C6...AH.2...
   3 C6...AH.3...
   4 EC0-N...2...
   5 EC0-O...2...
   6 O...1.......
   7 O...C.......
   8 NNC-C...101.
   9 NNC-C...211.
  10 NNC-N...220.
  11 NNC-O...110.
  12 NNC-O...220.
  13 c...O.......
  14 n...........
  15 n...2.......
  16 n...3.......
  17 n...c.......

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