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= 41 NactSFk= 41

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:           1:           0:           1:      1.0000:  FALSE
(...(.......:           2:          18:          16:          18:      0.0012:  TRUE
(...........:           3:          64:          68:          68:      0.0007:  TRUE
/...(.......:           4:           3:           0:           0:      1.0000:  FALSE
/...........:           5:           3:           0:           0:      1.0000:  FALSE
1...(.......:           6:          35:          31:          36:      0.0015:  TRUE
1...........:           7:          66:          66:          65:      0.0000:  TRUE
2...(.......:           8:          16:          16:          27:      0.0054:  TRUE
2...........:           9:          39:          31:          54:      0.0054:  TRUE
2.../.......:          10:           1:           0:           0:      1.0000:  FALSE
2...1.......:          11:           3:           4:           2:      1.0000:  FALSE
3...(.......:          12:           4:           6:           6:      0.0037:  TRUE
3...........:          13:           9:          11:          12:      0.0028:  TRUE
3...1.......:          14:           1:           1:           0:      1.0000:  FALSE
3...2.......:          15:           1:           2:           1:      1.0000:  FALSE
4...(.......:          16:           1:           3:           1:      1.0000:  FALSE
4...........:          17:           5:           4:           7:      0.0055:  TRUE
4...1.......:          18:           0:           0:           1:      1.0000:  FALSE
4...2.......:          19:           0:           1:           1:      1.0000:  FALSE
4...3.......:          20:           2:           0:           0:      1.0000:  FALSE
5...(.......:          21:           1:           1:           5:      1.0000:  FALSE
5...........:          22:           1:           3:           7:      1.0000:  FALSE
5...2.......:          23:           0:           0:           1:      1.0000:  FALSE
5...4.......:          24:           0:           1:           1:      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:          51:          59:          60:      0.0016:  TRUE
=...........:          29:          71:          69:          68:      0.0003:  TRUE
=...1.......:          30:          62:          58:          59:      0.0006:  TRUE
=...2.......:          31:          34:          22:          50:      0.0076:  TRUE
=...3.......:          32:           5:           6:           8:      0.0046:  TRUE
=...4.......:          33:           4:           2:           5:      0.0079:  TRUE
=...5.......:          34:           1:           2:           5:      1.0000:  FALSE
=...6.......:          35:           0:           0:           2:      1.0000:  FALSE
C...#.......:          36:           1:           0:           1:      1.0000:  FALSE
C...(.......:          37:          64:          68:          68:      0.0007:  TRUE
C...........:          38:          71:          71:          70:      0.0000:  TRUE
C.../.......:          39:           3:           0:           0:      1.0000:  FALSE
C...1.......:          40:          65:          65:          65:      0.0001:  TRUE
C...2.......:          41:          38:          29:          52:      0.0056:  TRUE
C...3.......:          42:           8:          10:          11:      0.0031:  TRUE
C...4.......:          43:           5:           4:           6:      0.0039:  TRUE
C...5.......:          44:           1:           3:           7:      1.0000:  FALSE
C...6.......:          45:           0:           0:           2:      1.0000:  FALSE
C...=.......:          46:          66:          61:          66:      0.0009:  TRUE
C...C.......:          47:          68:          62:          62:      0.0009:  TRUE
F...(.......:          48:           1:           0:           0:      1.0000:  FALSE
F...........:          49:           1:           0:           0:      1.0000:  FALSE
Br..(.......:          50:           2:           5:           1:      1.0000:  FALSE
Br..........:          51:           2:           5:           1:      1.0000:  FALSE
Br..1.......:          52:           2:           2:           0:      1.0000:  FALSE
Br..2.......:          53:           1:           2:           0:      1.0000:  FALSE
I...(.......:          54:           0:           1:           0:      1.0000:  FALSE
I...........:          55:           0:           1:           0:      1.0000:  FALSE
Cl..(.......:          56:          32:          36:          48:      0.0041:  TRUE
Cl..........:          57:          32:          37:          49:      0.0042:  TRUE
Cl..1.......:          58:           8:          17:          15:      0.0063:  TRUE
Cl..2.......:          59:          10:           8:          17:      0.0074:  TRUE
Cl..3.......:          60:           0:           1:           0:      1.0000:  FALSE
Cl..5.......:          61:           0:           1:           1:      1.0000:  FALSE
Cl..C.......:          62:           0:           0:           1:      1.0000:  FALSE
N...#.......:          63:           1:           0:           1:      1.0000:  FALSE
N...(.......:          64:           3:           9:           3:      1.0000:  FALSE
N...........:          65:           8:          11:           4:      0.0085:  TRUE
N.../.......:          66:           1:           0:           0:      1.0000:  FALSE
N...1.......:          67:           2:           4:           1:      1.0000:  FALSE
N...2.......:          68:           2:           0:           0:      1.0000:  FALSE
N...=.......:          69:           5:           6:           1:      0.0117:  TRUE
N...C.......:          70:           4:           6:           2:      0.0093:  TRUE
N...N.......:          71:           0:           1:           0:      1.0000:  FALSE
O...(.......:          72:          23:          26:          18:      0.0033:  TRUE
O...........:          73:          27:          31:          20:      0.0039:  TRUE
O.../.......:          74:           1:           0:           0:      1.0000:  FALSE
O...1.......:          75:           3:           3:           1:      1.0000:  FALSE
O...2.......:          76:           0:           4:           1:      1.0000:  FALSE
O...3.......:          77:           1:           2:           0:      1.0000:  FALSE
O...4.......:          78:           0:           0:           1:      1.0000:  FALSE
O...=.......:          79:          14:          11:          14:      0.0023:  TRUE
O...C.......:          80:          18:          24:          14:      0.0049:  TRUE
O...N.......:          81:           1:           0:           0:      1.0000:  FALSE
P...(.......:          82:           9:           9:          11:      0.0021:  TRUE
P...........:          83:           9:           9:          11:      0.0021:  TRUE
P...O.......:          84:           7:           8:          10:      0.0035:  TRUE
S...(.......:          85:           9:          11:           6:      0.0053:  TRUE
S...........:          86:           9:          11:           6:      0.0053:  TRUE
S...1.......:          87:           0:           1:           0:      1.0000:  FALSE
S...=.......:          88:           7:           6:           6:      0.0015:  TRUE
S...C.......:          89:           6:           7:           1:      0.0120:  TRUE
S...O.......:          90:           0:           1:           0:      1.0000:  FALSE
S...P.......:          91:           3:           1:           1:      1.0000:  FALSE
\...........:          92:           1:           0:           0:      1.0000:  FALSE
\...2.......:          93:           1:           0:           0:      1.0000:  FALSE
\...C.......:          94:           1:           0:           0:      1.0000:  FALSE
\...Cl......:          95:           0:           0:           0:      1.0000:  FALSE
[C@@H]......:          96:           1:           3:           2:      1.0000:  FALSE
[C@@].......:          97:           1:           3:           2:      1.0000:  FALSE
[C@H].......:          98:           1:           3:           2:      1.0000:  FALSE
[C@]........:          99:           1:           3:           2:      1.0000:  FALSE
[N+]........:         100:           2:           0:           2:      1.0000:  FALSE
[O-]........:         101:           2:           0:           2:      1.0000:  FALSE
Threshold=3 Number of SMILES Attributes(SA)=101 Number of active SA=41

* 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
