LIST OF STRUCTURAL ATTRIBUTES (SA) AND THEIR CORRELATION WEIGHTS


The total number of SMILES: in active training set NsmsA=  71  in passive training set NsmsP=  71  in calibratuion set NsmsC=  70 Nact= 39 NactSFk= 39

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 71
The number of SMILES in passive training set is 71
The number of SMILES in calibration set is 70


 SAk        :        ID  :        NA  :        NP  :        NC  : DEFECT[SAk]:  Active 
#...........:           1:           2:           0:           0:      1.0000:  FALSE
(...(.......:           2:          17:          16:          21:      0.0028:  TRUE
(...........:           3:          62:          68:          68:      0.0010:  TRUE
/...(.......:           4:           2:           1:           1:      1.0000:  FALSE
/...........:           5:           2:           1:           1:      1.0000:  FALSE
1...(.......:           6:          32:          34:          35:      0.0010:  TRUE
1...........:           7:          66:          68:          62:      0.0007:  TRUE
2...(.......:           8:          19:          18:          26:      0.0037:  TRUE
2...........:           9:          35:          34:          50:      0.0040:  TRUE
2.../.......:          10:           0:           0:           1:      1.0000:  FALSE
2...1.......:          11:           1:           3:           4:      1.0000:  FALSE
3...(.......:          12:           1:           5:           7:      1.0000:  FALSE
3...........:          13:           6:          11:          13:      0.0067:  TRUE
3...1.......:          14:           0:           0:           1:      1.0000:  FALSE
3...2.......:          15:           1:           3:           1:      1.0000:  FALSE
4...(.......:          16:           0:           2:           2:      1.0000:  FALSE
4...........:          17:           1:           5:           7:      1.0000:  FALSE
4...1.......:          18:           0:           1:           1:      1.0000:  FALSE
4...2.......:          19:           0:           1:           1:      1.0000:  FALSE
4...3.......:          20:           1:           0:           0:      1.0000:  FALSE
5...(.......:          21:           0:           3:           3:      1.0000:  FALSE
5...........:          22:           0:           4:           5:      1.0000:  FALSE
5...2.......:          23:           0:           0:           0:      1.0000:  FALSE
5...4.......:          24:           0:           2:           0:      1.0000:  FALSE
6...(.......:          25:           0:           0:           2:      1.0000:  FALSE
6...........:          26:           0:           0:           2:      1.0000:  FALSE
6...3.......:          27:           0:           0:           1:      1.0000:  FALSE
=...(.......:          28:          47:          62:          58:      0.0025:  TRUE
=...........:          29:          69:          69:          67:      0.0001:  TRUE
=...1.......:          30:          62:          59:          55:      0.0010:  TRUE
=...2.......:          31:          31:          24:          47:      0.0065:  TRUE
=...3.......:          32:           5:           7:           8:      0.0044:  TRUE
=...4.......:          33:           1:           3:           5:      1.0000:  FALSE
=...5.......:          34:           0:           2:           4:      1.0000:  FALSE
=...6.......:          35:           0:           0:           2:      1.0000:  FALSE
C...#.......:          36:           2:           0:           0:      1.0000:  FALSE
C...(.......:          37:          62:          68:          68:      0.0010:  TRUE
C...........:          38:          71:          71:          70:      0.0000:  TRUE
C.../.......:          39:           2:           1:           1:      1.0000:  FALSE
C...1.......:          40:          66:          67:          61:      0.0007:  TRUE
C...2.......:          41:          35:          32:          47:      0.0039:  TRUE
C...3.......:          42:           6:          10:          11:      0.0054:  TRUE
C...4.......:          43:           1:           4:           6:      1.0000:  FALSE
C...5.......:          44:           0:           4:           5:      1.0000:  FALSE
C...6.......:          45:           0:           0:           2:      1.0000:  FALSE
C...=.......:          46:          64:          63:          64:      0.0003:  TRUE
C...C.......:          47:          67:          62:          62:      0.0007:  TRUE
F...(.......:          48:           1:           0:           0:      1.0000:  FALSE
F...........:          49:           1:           0:           0:      1.0000:  FALSE
Br..(.......:          50:           3:           3:           1:      1.0000:  FALSE
Br..........:          51:           3:           3:           1:      1.0000:  FALSE
Br..1.......:          52:           1:           2:           0:      1.0000:  FALSE
Br..2.......:          53:           0:           2:           0:      1.0000:  FALSE
I...(.......:          54:           0:           1:           0:      1.0000:  FALSE
I...........:          55:           0:           1:           0:      1.0000:  FALSE
Cl..(.......:          56:          34:          35:          46:      0.0031:  TRUE
Cl..........:          57:          35:          36:          46:      0.0028:  TRUE
Cl..1.......:          58:          13:          16:          11:      0.0034:  TRUE
Cl..2.......:          59:           8:           9:          13:      0.0049:  TRUE
Cl..3.......:          60:           0:           1:           0:      1.0000:  FALSE
Cl..5.......:          61:           0:           1:           0:      1.0000:  FALSE
Cl..C.......:          62:           0:           0:           1:      1.0000:  FALSE
N...#.......:          63:           2:           0:           0:      1.0000:  FALSE
N...(.......:          64:           5:          10:           2:      0.0132:  TRUE
N...........:          65:          11:          12:           2:      0.0112:  TRUE
N.../.......:          66:           1:           0:           0:      1.0000:  FALSE
N...1.......:          67:           4:           6:           0:      1.0000:  TRUE
N...2.......:          68:           2:           0:           0:      1.0000:  FALSE
N...=.......:          69:           5:           7:           0:      1.0000:  TRUE
N...C.......:          70:           6:           8:           0:      1.0000:  TRUE
N...N.......:          71:           0:           1:           0:      1.0000:  FALSE
O...(.......:          72:          23:          26:          18:      0.0033:  TRUE
O...........:          73:          24:          33:          22:      0.0038:  TRUE
O.../.......:          74:           1:           1:           0:      1.0000:  FALSE
O...1.......:          75:           1:           3:           2:      1.0000:  FALSE
O...2.......:          76:           0:           5:           1:      1.0000:  FALSE
O...3.......:          77:           0:           2:           1:      1.0000:  FALSE
O...4.......:          78:           0:           1:           1:      1.0000:  FALSE
O...=.......:          79:          13:          14:          12:      0.0013:  TRUE
O...C.......:          80:          17:          23:          14:      0.0046:  TRUE
O...N.......:          81:           0:           0:           0:      1.0000:  FALSE
P...(.......:          82:           8:           9:          11:      0.0032:  TRUE
P...........:          83:           8:           9:          11:      0.0032:  TRUE
P...O.......:          84:           7:           8:          10:      0.0035:  TRUE
S...(.......:          85:           8:          10:           7:      0.0033:  TRUE
S...........:          86:           8:          10:           7:      0.0033:  TRUE
S...1.......:          87:           0:           1:           0:      1.0000:  FALSE
S...=.......:          88:           6:           5:           7:      0.0033:  TRUE
S...C.......:          89:           6:           7:           3:      0.0070:  TRUE
S...O.......:          90:           0:           0:           0:      1.0000:  FALSE
S...P.......:          91:           2:           1:           1:      1.0000:  FALSE
\...........:          92:           0:           1:           1:      1.0000:  FALSE
\...2.......:          93:           0:           0:           1:      1.0000:  FALSE
\...C.......:          94:           0:           1:           1:      1.0000:  FALSE
\...Cl......:          95:           0:           1:           0:      1.0000:  FALSE
[C@@H]......:          96:           0:           2:           3:      1.0000:  FALSE
[C@@].......:          97:           0:           2:           3:      1.0000:  FALSE
[C@H].......:          98:           0:           2:           3:      1.0000:  FALSE
[C@]........:          99:           0:           2:           3:      1.0000:  FALSE
[N+]........:         100:           3:           1:           2:      1.0000:  FALSE
[O-]........:         101:           3:           1:           2:      1.0000:  FALSE
Threshold=3 Number of SMILES Attributes(SA)=101 Number of active SA=39

* 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:
   1 N...1.......
   2 N...=.......
   3 N...C.......

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