LIST OF STRUCTURAL ATTRIBUTES (SA) AND THEIR CORRELATION WEIGHTS


The total number of SMILES: in train set NsmsTRN=  46  in calibration set NsmsCLB=  48 Nact= 23 NactSFk= 23

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

The number of SMILES in training set is 46
The number of SMILES in calibration set is 48

TRN++ : how many times attribute is placed in structures
of the training set where endpoint higher than middle.
TRN-- : how many times attribute is placed in structures
of the training set where endpoint lower than middle.

iTRN++, iTRN--, CLB++, and CLB-- are the analogical data
for invisible training set and calibration set.

 SAk        : CW(SAk)    :        ID  :        N1  :        N2  :        N3  : DEFECT[SAk]: TRN++      : TRN--      : iTRN++     : iTRN--     : CALIB++    : CALIB--    :
#...........:    -4.01232:           1:           1:           2:           2:      0.0066:           1:           0:           2:           0:           2:           0:
(...........:     0.00782:           2:          43:          46:          42:      0.0007:           8:          35:           8:          38:           7:          35:
/...........:    -0.08184:           3:           4:           4:           5:      0.0019:           4:           0:           4:           0:           5:           0:
1...........:    -0.05305:           4:          46:          47:          43:      0.0012:           8:          38:           8:          39:           7:          36:
2...........:    -0.13547:           5:           5:           6:          11:      0.0075:           5:           0:           5:           1:           7:           4:
3...........:     0.35068:           6:           2:           3:           4:      0.0066:           2:           0:           3:           0:           4:           0:
=...........:    -0.01619:           7:          28:          26:          23:      0.0025:           8:          20:           8:          18:           7:          16:
C...........:     0.20237:           8:          14:          19:          16:      0.0010:           5:           9:           5:          14:           7:           9:
F...........:         0.0:           9:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
Br..........:         0.0:          10:           0:           6:           0:      0.0000:           0:           0:           0:           6:           0:           0:
Cl..........:     0.56788:          11:          20:          22:          20:      0.0005:           4:          16:           4:          18:           2:          18:
N...........:    -0.09010:          12:          18:          16:          21:      0.0012:           5:          13:           5:          11:           7:          14:
O...........:     0.01681:          13:          31:          32:          31:      0.0005:           8:          23:           8:          24:           7:          24:
[12h].......:     0.40006:          14:          12:          15:          11:      0.0014:           0:          12:           0:          15:           0:          11:
[24h].......:     0.48180:          15:           9:           7:           7:      0.0031:           2:           7:           1:           6:           1:           6:
[48h].......:     0.63516:          16:           6:           8:          11:      0.0058:           1:           5:           4:           4:           2:           9:
\...........:     1.43544:          17:           4:           4:           5:      0.0019:           4:           0:           4:           0:           5:           0:
[72h].......:     0.81437:          18:           8:          11:           7:      0.0019:           2:           6:           2:           9:           2:           5:
[96h].......:     0.91105:          19:          11:           6:          12:      0.0005:           3:           8:           1:           5:           2:          10:
[N+]........:     0.68593:          20:          23:          18:          15:      0.0049:           3:          20:           3:          15:           0:          15:
[O-]........:     0.28928:          21:          23:          18:          15:      0.0049:           3:          20:           3:          15:           0:          15:
[che].......:     0.07021:          22:          16:          18:          14:      0.0019:           6:          10:           3:          15:           3:          11:
[jap].......:     0.15024:          23:          30:          29:          34:      0.0009:           2:          28:           5:          24:           4:          30:
c...........:     0.30535:          24:          46:          47:          43:      0.0012:           8:          38:           8:          39:           7:          36:
n...........:     0.98334:          25:           2:           3:           4:      0.0066:           2:           0:           3:           0:           4:           0:
Threshold=1 Number of SMILES Attributes(SA)=25 Number of active SA=23

* 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
