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= 43 NactSFk= 43

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:           2:           0:           3:      1.0000:  FALSE
(...(.......:           2:          92:          92:          95:      0.0003:  TRUE
(...........:           3:         102:         100:         100:      0.0000:  TRUE
/...(.......:           4:           1:           2:           4:      1.0000:  FALSE
/...........:           5:           2:           3:           5:      1.0000:  FALSE
1...(.......:           6:          52:          62:          57:      0.0013:  TRUE
1...........:           7:          68:          78:          67:      0.0011:  TRUE
1.../.......:           8:           0:           0:           1:      1.0000:  FALSE
2...(.......:           9:          19:          22:          17:      0.0017:  TRUE
2...........:          10:          24:          28:          19:      0.0025:  TRUE
2...1.......:          11:           4:           7:           2:      1.0000:  FALSE
3...(.......:          12:          10:          10:           4:      0.0050:  TRUE
3...........:          13:          10:          11:           5:      0.0046:  TRUE
3...2.......:          14:           1:           0:           0:      1.0000:  FALSE
4...(.......:          15:           2:           2:           2:      1.0000:  FALSE
4...........:          16:           2:           2:           2:      1.0000:  FALSE
4...2.......:          17:           0:           0:           1:      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:          11:           5:      0.0050:  TRUE
=...2.......:          23:           3:           5:           5:      1.0000:  FALSE
=...3.......:          24:           0:           2:           3:      1.0000:  FALSE
=...4.......:          25:           0:           0:           2:      1.0000:  FALSE
=...=.......:          26:           0:           3:           0:      1.0000:  FALSE
C...#.......:          27:           2:           0:           3:      1.0000:  FALSE
C...(.......:          28:          62:          57:          68:      0.0012:  TRUE
C...........:          29:          67:          61:          74:      0.0013:  TRUE
C.../.......:          30:           0:           2:           3:      1.0000:  FALSE
C...1.......:          31:          14:          22:          17:      0.0031:  TRUE
C...2.......:          32:           8:          12:          11:      0.0027:  TRUE
C...3.......:          33:           2:           5:           3:      1.0000:  FALSE
C...4.......:          34:           0:           0:           2:      1.0000:  FALSE
C...=.......:          35:          15:          20:          20:      0.0019:  TRUE
C...C.......:          36:          39:          29:          39:      0.0019:  TRUE
F...(.......:          37:           1:           0:           0:      1.0000:  FALSE
F...........:          38:           1:           0:           0:      1.0000:  FALSE
Cl..(.......:          39:           1:           0:           1:      1.0000:  FALSE
Cl..........:          40:           1:           0:           1:      1.0000:  FALSE
Cl..1.......:          41:           0:           0:           1:      1.0000:  FALSE
N...#.......:          42:           1:           0:           2:      1.0000:  FALSE
N...(.......:          43:          74:          62:          62:      0.0011:  TRUE
N...........:          44:          80:          70:          65:      0.0012:  TRUE
N.../.......:          45:           1:           2:           1:      1.0000:  FALSE
N...1.......:          46:          20:          19:          14:      0.0021:  TRUE
N...2.......:          47:           6:           8:           5:      0.0032:  TRUE
N...3.......:          48:           2:           2:           0:      1.0000:  FALSE
N...=.......:          49:           9:          12:           7:      0.0036:  TRUE
N...C.......:          50:          20:          19:          25:      0.0019:  TRUE
N...N.......:          51:           4:           2:           2:      1.0000:  FALSE
O...(.......:          52:         102:          99:         100:      0.0001:  TRUE
O...........:          53:         102:          99:         100:      0.0001:  TRUE
O.../.......:          54:           0:           0:           0:      1.0000:  FALSE
O...1.......:          55:           2:           2:           1:      1.0000:  FALSE
O...2.......:          56:           1:           1:           2:      1.0000:  FALSE
O...=.......:          57:         102:          99:          99:      0.0001:  TRUE
O...C.......:          58:          28:          14:          19:      0.0044:  TRUE
O...N.......:          59:           5:           4:           2:      1.0000:  FALSE
\...(.......:          60:           1:           1:           2:      1.0000:  FALSE
\...........:          61:           2:           1:           4:      1.0000:  FALSE
\...C.......:          62:           1:           0:           2:      1.0000:  FALSE
\...N.......:          63:           1:           1:           3:      1.0000:  FALSE
[C@@H]......:          64:           0:           0:           0:      1.0000:  FALSE
[C@H].......:          65:           0:           1:           0:      1.0000:  FALSE
[C].........:          66:           0:           0:           1:      1.0000:  FALSE
^...(.......:          67:           3:           0:           3:      1.0000:  FALSE
^...........:          68:           4:           0:           3:      1.0000:  FALSE
^...^.......:          69:           0:           0:           1:      1.0000:  FALSE
[N+]........:          70:          63:          64:          68:      0.0006:  TRUE
[N-]........:          71:           0:           3:           0:      1.0000:  FALSE
[O-]........:          72:          63:          65:          68:      0.0006:  TRUE
[NH4+]......:          73:           4:           0:           3:      1.0000:  FALSE
[N].........:          74:           4:           2:           1:      1.0000:  FALSE
[n+]........:          75:           2:           3:           0:      1.0000:  FALSE
[n-]........:          76:           1:           0:           1:      1.0000:  FALSE
[nH]........:          77:           9:           3:           7:      0.0061:  TRUE
c...(.......:          78:          57:          58:          53:      0.0006:  TRUE
c...........:          79:          58:          59:          53:      0.0007:  TRUE
c.../.......:          80:           2:           0:           2:      1.0000:  FALSE
c...1.......:          81:          54:          56:          52:      0.0005:  TRUE
c...2.......:          82:          16:          16:           7:      0.0046:  TRUE
c...3.......:          83:           8:           6:           2:      0.0073:  TRUE
c...4.......:          84:           2:           2:           0:      1.0000:  FALSE
c...5.......:          85:           0:           0:           0:      1.0000:  FALSE
c...C.......:          86:           0:           0:           2:      1.0000:  FALSE
c...N.......:          87:          15:           9:           7:      0.0050:  TRUE
c...O.......:          88:           1:           1:           3:      1.0000:  FALSE
c...\.......:          89:           1:           0:           1:      1.0000:  FALSE
c...^.......:          90:           1:           0:           0:      1.0000:  FALSE
c...c.......:          91:          39:          37:          39:      0.0003:  TRUE
n...(.......:          92:          20:          20:          16:      0.0014:  TRUE
n...........:          93:          31:          28:          21:      0.0023:  TRUE
n...1.......:          94:          19:          16:          15:      0.0015:  TRUE
n...2.......:          95:          11:          11:           5:      0.0044:  TRUE
n...3.......:          96:           1:           1:           0:      1.0000:  FALSE
n...4.......:          97:           0:           0:           0:      1.0000:  FALSE
n...C.......:          98:           0:           2:           0:      1.0000:  FALSE
n...N.......:          99:           2:           0:           0:      1.0000:  FALSE
n...c.......:         100:          21:          18:          20:      0.0009:  TRUE
n...n.......:         101:          16:          11:           2:      0.0094:  TRUE
o...(.......:         102:           0:           2:           0:      1.0000:  FALSE
o...........:         103:           4:          12:           4:      1.0000:  FALSE
o...1.......:         104:           2:           6:           3:      1.0000:  FALSE
o...2.......:         105:           1:           1:           1:      1.0000:  FALSE
o...3.......:         106:           1:           1:           0:      1.0000:  FALSE
o...4.......:         107:           0:           1:           0:      1.0000:  FALSE
o...n.......:         108:           2:           9:           1:      1.0000:  FALSE
Threshold=5 Number of SMILES Attributes(SA)=108 Number of active SA=43

* 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
