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= 44 NactSFk= 44

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:           3:           0:           2:      1.0000:  FALSE
(...(.......:           2:          91:          92:          93:      0.0003:  TRUE
(...........:           3:         102:         100:         100:      0.0000:  TRUE
/...(.......:           4:           2:           2:           3:      1.0000:  FALSE
/...........:           5:           5:           2:           3:      1.0000:  FALSE
1...(.......:           6:          55:          59:          55:      0.0006:  TRUE
1...........:           7:          69:          73:          68:      0.0005:  TRUE
1.../.......:           8:           3:           0:           0:      1.0000:  FALSE
2...(.......:           9:          18:          20:          16:      0.0015:  TRUE
2...........:          10:          23:          23:          21:      0.0006:  TRUE
2...1.......:          11:           2:           5:           5:      1.0000:  FALSE
3...(.......:          12:           8:           7:           7:      0.0008:  TRUE
3...........:          13:           9:           8:           8:      0.0007:  TRUE
3...2.......:          14:           0:           0:           0:      1.0000:  FALSE
4...(.......:          15:           3:           1:           2:      1.0000:  FALSE
4...........:          16:           4:           1:           2:      1.0000:  FALSE
4...2.......:          17:           0:           0:           1:      1.0000:  FALSE
5...(.......:          18:           1:           0:           0:      1.0000:  FALSE
5...........:          19:           1:           0:           0:      1.0000:  FALSE
=...(.......:          20:         102:          99:         100:      0.0001:  TRUE
=...........:          21:         102:          99:         100:      0.0001:  TRUE
=...1.......:          22:           8:          10:           6:      0.0033:  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:           1:           2:      1.0000:  FALSE
C...#.......:          27:           3:           0:           2:      1.0000:  FALSE
C...(.......:          28:          67:          61:          63:      0.0005:  TRUE
C...........:          29:          75:          64:          69:      0.0009:  TRUE
C.../.......:          30:           2:           2:           2:      1.0000:  FALSE
C...1.......:          31:          17:          22:          14:      0.0030:  TRUE
C...2.......:          32:           9:          10:          10:      0.0008:  TRUE
C...3.......:          33:           3:           4:           4:      1.0000:  FALSE
C...4.......:          34:           1:           0:           2:      1.0000:  FALSE
C...=.......:          35:          20:          24:          17:      0.0023:  TRUE
C...C.......:          36:          36:          33:          37:      0.0008:  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:           2:           0:           1:      1.0000:  FALSE
N...(.......:          43:          75:          58:          64:      0.0016:  TRUE
N...........:          44:          82:          66:          68:      0.0013:  TRUE
N.../.......:          45:           3:           1:           1:      1.0000:  FALSE
N...1.......:          46:          20:          19:          15:      0.0017:  TRUE
N...2.......:          47:          10:           6:           4:      0.0058:  TRUE
N...3.......:          48:           2:           1:           1:      1.0000:  FALSE
N...=.......:          49:          13:           9:           7:      0.0040:  TRUE
N...C.......:          50:          22:          22:          23:      0.0004:  TRUE
N...N.......:          51:           6:           4:           2:      0.0065:  TRUE
O...(.......:          52:         102:          99:         100:      0.0001:  TRUE
O...........:          53:         102:          99:         100:      0.0001:  TRUE
O.../.......:          54:           1:           0:           0:      1.0000:  FALSE
O...1.......:          55:           1:           0:           2:      1.0000:  FALSE
O...2.......:          56:           0:           1:           2:      1.0000:  FALSE
O...=.......:          57:         102:          99:          99:      0.0001:  TRUE
O...C.......:          58:          25:          13:          20:      0.0040:  TRUE
O...N.......:          59:           4:           4:           2:      1.0000:  FALSE
\...(.......:          60:           1:           0:           2:      1.0000:  FALSE
\...........:          61:           2:           0:           3:      1.0000:  FALSE
\...C.......:          62:           0:           0:           2:      1.0000:  FALSE
\...N.......:          63:           2:           0:           2:      1.0000:  FALSE
[C@@H]......:          64:           0:           0:           0:      1.0000:  FALSE
[C@H].......:          65:           0:           0:           1:      1.0000:  FALSE
[C].........:          66:           1:           0:           0:      1.0000:  FALSE
^...(.......:          67:           3:           2:           2:      1.0000:  FALSE
^...........:          68:           4:           2:           2:      1.0000:  FALSE
^...^.......:          69:           0:           1:           0:      1.0000:  FALSE
[N+]........:          70:          63:          62:          65:      0.0003:  TRUE
[N-]........:          71:           0:           1:           2:      1.0000:  FALSE
[O-]........:          72:          63:          63:          65:      0.0003:  TRUE
[NH4+]......:          73:           4:           2:           2:      1.0000:  FALSE
[N].........:          74:           4:           2:           2:      1.0000:  FALSE
[n+]........:          75:           1:           2:           1:      1.0000:  FALSE
[n-]........:          76:           1:           2:           0:      1.0000:  FALSE
[nH]........:          77:           8:           5:           6:      0.0030:  TRUE
c...(.......:          78:          57:          53:          57:      0.0005:  TRUE
c...........:          79:          58:          54:          57:      0.0004:  TRUE
c.../.......:          80:           4:           0:           0:      1.0000:  FALSE
c...1.......:          81:          54:          52:          55:      0.0004:  TRUE
c...2.......:          82:          14:          12:          10:      0.0021:  TRUE
c...3.......:          83:           7:           4:           4:      0.0038:  TRUE
c...4.......:          84:           4:           1:           0:      1.0000:  FALSE
c...5.......:          85:           1:           0:           0:      1.0000:  FALSE
c...C.......:          86:           1:           0:           1:      1.0000:  FALSE
c...N.......:          87:          13:           8:           6:      0.0050:  TRUE
c...O.......:          88:           1:           1:           3:      1.0000:  FALSE
c...\.......:          89:           1:           0:           0:      1.0000:  FALSE
c...^.......:          90:           1:           0:           0:      1.0000:  FALSE
c...c.......:          91:          45:          36:          37:      0.0014:  TRUE
n...(.......:          92:          15:          23:          18:      0.0030:  TRUE
n...........:          93:          26:          30:          21:      0.0023:  TRUE
n...1.......:          94:          15:          19:          14:      0.0021:  TRUE
n...2.......:          95:           8:          11:           6:      0.0040:  TRUE
n...3.......:          96:           2:           2:           0:      1.0000:  FALSE
n...4.......:          97:           1:           0:           0:      1.0000:  FALSE
n...C.......:          98:           0:           1:           0:      1.0000:  FALSE
n...N.......:          99:           1:           0:           1:      1.0000:  FALSE
n...c.......:         100:          16:          22:          18:      0.0023:  TRUE
n...n.......:         101:          15:          10:           3:      0.0084:  TRUE
o...(.......:         102:           0:           2:           0:      1.0000:  FALSE
o...........:         103:           2:          10:           6:      1.0000:  FALSE
o...1.......:         104:           2:           6:           3:      1.0000:  FALSE
o...2.......:         105:           0:           0:           2:      1.0000:  FALSE
o...3.......:         106:           0:           1:           1:      1.0000:  FALSE
o...4.......:         107:           0:           1:           0:      1.0000:  FALSE
o...n.......:         108:           0:           7:           3:      1.0000:  FALSE
Threshold=5 Number of SMILES Attributes(SA)=108 Number of active SA=44

* 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
