LIST OF STRUCTURAL ATTRIBUTES (SA) AND THEIR CORRELATION WEIGHTS


The total number of SMILES: in active training set NsmsA= 102  in passive training set NsmsP= 100  in calibratuion set NsmsC= 100 Nact= 42 NactSFk= 42

SMILES is used  in the model
ID is number of SA in the completed list of SAs
N1 is the number of SMILES in active training set with SA
N2 is the number of SMILES in passive training set with SA
N3 is the number of SMILES in calibration set with SA

The number of SMILES in active training set is 102
The number of SMILES in passive training set is 100
The number of SMILES in calibration set is 100


 SAk        :        ID  :        NA  :        NP  :        NC  : DEFECT[SAk]:  Active 
#...........:           1:           1:           0:           2:      1.0000:  FALSE
(...(.......:           2:          94:          95:          91:      0.0003:  TRUE
(...........:           3:         102:         100:         100:      0.0000:  TRUE
/...(.......:           4:           4:           3:           2:      1.0000:  FALSE
/...........:           5:           5:           5:           4:      1.0000:  FALSE
1...(.......:           6:          55:          57:          60:      0.0007:  TRUE
1...........:           7:          68:          70:          71:      0.0004:  TRUE
1.../.......:           8:           1:           1:           1:      1.0000:  FALSE
2...(.......:           9:          16:          18:          20:      0.0016:  TRUE
2...........:          10:          23:          20:          23:      0.0009:  TRUE
2...1.......:          11:           3:           4:           3:      1.0000:  FALSE
3...(.......:          12:           7:           4:           8:      0.0042:  TRUE
3...........:          13:           7:           5:           8:      0.0030:  TRUE
3...2.......:          14:           0:           1:           0:      1.0000:  FALSE
4...(.......:          15:           1:           2:           2:      1.0000:  FALSE
4...........:          16:           1:           2:           2:      1.0000:  FALSE
4...2.......:          17:           0:           0:           0:      1.0000:  FALSE
5...(.......:          18:           0:           0:           0:      1.0000:  FALSE
5...........:          19:           0:           0:           0:      1.0000:  FALSE
=...(.......:          20:         102:          99:         100:      0.0001:  TRUE
=...........:          21:         102:          99:         100:      0.0001:  TRUE
=...1.......:          22:           8:           6:          11:      0.0040:  TRUE
=...2.......:          23:           2:           8:           3:      1.0000:  FALSE
=...3.......:          24:           1:           0:           2:      1.0000:  FALSE
=...4.......:          25:           0:           0:           1:      1.0000:  FALSE
=...=.......:          26:           0:           2:           2:      1.0000:  FALSE
C...#.......:          27:           1:           0:           2:      1.0000:  FALSE
C...(.......:          28:          63:          64:          65:      0.0003:  TRUE
C...........:          29:          65:          67:          69:      0.0005:  TRUE
C.../.......:          30:           0:           5:           2:      1.0000:  FALSE
C...1.......:          31:          14:          16:          27:      0.0047:  TRUE
C...2.......:          32:           7:          11:          10:      0.0030:  TRUE
C...3.......:          33:           1:           2:           3:      1.0000:  FALSE
C...4.......:          34:           0:           0:           1:      1.0000:  FALSE
C...=.......:          35:          19:          19:          21:      0.0008:  TRUE
C...C.......:          36:          41:          32:          33:      0.0015:  TRUE
F...(.......:          37:           0:           0:           1:      1.0000:  FALSE
F...........:          38:           0:           0:           1:      1.0000:  FALSE
Cl..(.......:          39:           2:           0:           0:      1.0000:  FALSE
Cl..........:          40:           2:           0:           0:      1.0000:  FALSE
Cl..1.......:          41:           1:           0:           0:      1.0000:  FALSE
N...#.......:          42:           0:           0:           1:      1.0000:  FALSE
N...(.......:          43:          65:          67:          61:      0.0006:  TRUE
N...........:          44:          71:          72:          68:      0.0004:  TRUE
N.../.......:          45:           3:           2:           1:      1.0000:  FALSE
N...1.......:          46:          16:          17:          19:      0.0013:  TRUE
N...2.......:          47:           6:           5:           5:      0.0011:  TRUE
N...3.......:          48:           0:           1:           1:      1.0000:  FALSE
N...=.......:          49:          10:          10:          11:      0.0008:  TRUE
N...C.......:          50:          23:          25:          24:      0.0007:  TRUE
N...N.......:          51:           3:           3:           6:      1.0000:  FALSE
O...(.......:          52:         102:          99:         100:      0.0001:  TRUE
O...........:          53:         102:          99:         100:      0.0001:  TRUE
O.../.......:          54:           0:           1:           0:      1.0000:  FALSE
O...1.......:          55:           2:           2:           1:      1.0000:  FALSE
O...2.......:          56:           1:           0:           3:      1.0000:  FALSE
O...=.......:          57:         102:          99:         100:      0.0001:  TRUE
O...C.......:          58:          22:          14:          21:      0.0027:  TRUE
O...N.......:          59:           3:           2:           2:      1.0000:  FALSE
\...(.......:          60:           2:           0:           2:      1.0000:  FALSE
\...........:          61:           4:           0:           4:      1.0000:  FALSE
\...C.......:          62:           0:           0:           3:      1.0000:  FALSE
\...N.......:          63:           4:           0:           2:      1.0000:  FALSE
[C@@H]......:          64:           0:           1:           0:      1.0000:  FALSE
[C@H].......:          65:           0:           0:           1:      1.0000:  FALSE
[C].........:          66:           0:           0:           0:      1.0000:  FALSE
^...(.......:          67:           3:           1:           3:      1.0000:  FALSE
^...........:          68:           4:           1:           3:      1.0000:  FALSE
^...^.......:          69:           0:           1:           0:      1.0000:  FALSE
[N+]........:          70:          61:          62:          71:      0.0012:  TRUE
[N-]........:          71:           0:           2:           2:      1.0000:  FALSE
[O-]........:          72:          61:          63:          71:      0.0011:  TRUE
[NH4+]......:          73:           4:           1:           3:      1.0000:  FALSE
[N].........:          74:           3:           2:           3:      1.0000:  FALSE
[n+]........:          75:           3:           2:           1:      1.0000:  FALSE
[n-]........:          76:           2:           1:           1:      1.0000:  FALSE
[nH]........:          77:           8:           6:           4:      0.0043:  TRUE
c...(.......:          78:          57:          57:          50:      0.0009:  TRUE
c...........:          79:          57:          57:          50:      0.0009:  TRUE
c.../.......:          80:           4:           0:           2:      1.0000:  FALSE
c...1.......:          81:          54:          56:          45:      0.0014:  TRUE
c...2.......:          82:          17:           9:          13:      0.0039:  TRUE
c...3.......:          83:           6:           3:           5:      0.0041:  TRUE
c...4.......:          84:           1:           2:           1:      1.0000:  FALSE
c...5.......:          85:           0:           0:           0:      1.0000:  FALSE
c...C.......:          86:           1:           1:           0:      1.0000:  FALSE
c...N.......:          87:           5:          10:          12:      1.0000:  FALSE
c...O.......:          88:           1:           0:           4:      1.0000:  FALSE
c...\.......:          89:           2:           0:           1:      1.0000:  FALSE
c...^.......:          90:           1:           0:           0:      1.0000:  FALSE
c...c.......:          91:          42:          38:          33:      0.0014:  TRUE
n...(.......:          92:          17:          21:          13:      0.0031:  TRUE
n...........:          93:          30:          25:          20:      0.0025:  TRUE
n...1.......:          94:          18:          15:          15:      0.0011:  TRUE
n...2.......:          95:          11:           7:           6:      0.0040:  TRUE
n...3.......:          96:           1:           0:           1:      1.0000:  FALSE
n...4.......:          97:           0:           0:           0:      1.0000:  FALSE
n...C.......:          98:           1:           1:           0:      1.0000:  FALSE
n...N.......:          99:           1:           0:           0:      1.0000:  FALSE
n...c.......:         100:          20:          19:          15:      0.0017:  TRUE
n...n.......:         101:           9:           9:           5:      0.0035:  TRUE
o...(.......:         102:           0:           2:           0:      1.0000:  FALSE
o...........:         103:           3:           9:           7:      1.0000:  FALSE
o...1.......:         104:           0:           5:           4:      1.0000:  FALSE
o...2.......:         105:           1:           0:           2:      1.0000:  FALSE
o...3.......:         106:           0:           1:           0:      1.0000:  FALSE
o...4.......:         107:           0:           1:           0:      1.0000:  FALSE
o...n.......:         108:           3:           5:           5:      1.0000:  FALSE
Threshold=5 Number of SMILES Attributes(SA)=108 Number of active SA=42

* List of attributes which are absent in invisible training set and not blocked:
Empty

* List of attributes which are absent in calibration set and not blocked:
Empty

* List of attributes which are absent in invisible training and calibration sets and not blocked:
Empty
