LIST OF STRUCTURAL ATTRIBUTES (SA) AND THEIR CORRELATION WEIGHTS


The total number of SMILES: in active training set NsmsA=7293  in passive training set NsmsP=7270  in calibratuion set NsmsC=7445 Nact=100 NactSFk=100

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 7293
The number of SMILES in passive training set is 7270
The number of SMILES in calibration set is 7445


 SAk        : CW(SAk)    :        ID  :        NA  :        NP  :        NC  : DEFECT[SAk]:  Active 
#...........:      0.2896:           1:         267:         300:         261:      0.0000:  TRUE
%10.........:         0.0:           2:           2:           0:           1:      1.0000:  FALSE
%11.........:         0.0:           3:           0:           0:           1:      1.0000:  FALSE
(...#.......:         0.0:           4:           2:           3:           3:      1.0000:  FALSE
(...%10.....:         0.0:           5:           2:           0:           1:      1.0000:  FALSE
(...%11.....:         0.0:           6:           0:           0:           1:      1.0000:  FALSE
(...(.......:     -0.6827:           7:        2107:        2140:        2081:      0.0000:  TRUE
(...........:      0.8262:           8:        6941:        6899:        7073:      0.0000:  TRUE
1...#.......:         0.0:           9:           0:           1:           0:      1.0000:  FALSE
1...(.......:      0.0302:          10:        3408:        3422:        3564:      0.0000:  TRUE
1...........:     -0.5057:          11:        6209:        6166:        6348:      0.0000:  TRUE
1...1.......:         0.0:          12:           1:           0:           0:      1.0000:  FALSE
2...(.......:     -0.0775:          13:        1785:        1762:        1784:      0.0000:  TRUE
2...........:     -0.4686:          14:        4099:        3983:        4099:      0.0000:  TRUE
2...1.......:      0.8149:          15:         281:         228:         250:      0.0000:  TRUE
3...(.......:     -0.2096:          16:         877:         842:         862:      0.0000:  TRUE
3...........:      0.2746:          17:        1817:        1747:        1850:      0.0000:  TRUE
3...1.......:     -0.3024:          18:          43:          46:          36:      0.0000:  TRUE
3...2.......:      0.2690:          19:         210:         193:         198:      0.0000:  TRUE
3...3.......:         0.0:          20:           1:           0:           0:      1.0000:  FALSE
4...(.......:     -0.1529:          21:         415:         376:         348:      0.0000:  TRUE
4...........:      0.1512:          22:         815:         737:         749:      0.0000:  TRUE
4...1.......:      0.7550:          23:          15:          16:          11:      0.0000:  TRUE
4...2.......:     -0.0820:          24:          28:          25:          25:      0.0000:  TRUE
4...3.......:      0.2634:          25:          82:          77:          86:      0.0000:  TRUE
5...(.......:     -0.0646:          26:         133:         103:         121:      0.0000:  TRUE
5...........:     -0.7267:          27:         258:         232:         217:      0.0000:  TRUE
5...1.......:      0.8084:          28:           5:           3:           1:      0.0001:  TRUE
5...2.......:         0.0:          29:           0:           6:           0:      1.0000:  FALSE
5...3.......:     -0.1648:          30:           8:          10:           8:      0.0000:  TRUE
5...4.......:      0.7564:          31:          31:          15:          25:      0.0001:  TRUE
6...(.......:     -0.3101:          32:          49:          44:          46:      0.0000:  TRUE
6...........:      0.0859:          33:         105:          95:          94:      0.0000:  TRUE
6...1.......:         0.0:          34:           3:           3:           0:      1.0000:  FALSE
6...2.......:         0.0:          35:           0:           0:           1:      1.0000:  FALSE
6...3.......:         0.0:          36:           0:           0:           3:      1.0000:  FALSE
6...4.......:     -0.7809:          37:           6:           6:           5:      0.0000:  TRUE
6...5.......:      1.5345:          38:          12:           7:          11:      0.0000:  TRUE
7...(.......:      0.4869:          39:          19:          15:          17:      0.0000:  TRUE
7...........:     -1.6751:          40:          34:          32:          33:      0.0000:  TRUE
7...2.......:         0.0:          41:           1:           0:           0:      1.0000:  FALSE
7...3.......:         0.0:          42:           0:           1:           2:      1.0000:  FALSE
7...5.......:         0.0:          43:           1:           4:           0:      1.0000:  FALSE
7...6.......:         0.0:          44:           2:           0:           2:      1.0000:  FALSE
8...(.......:     -0.0298:          45:           9:           3:           3:      0.0001:  TRUE
8...........:     -0.2842:          46:          18:           6:          11:      0.0001:  TRUE
8...2.......:         0.0:          47:           1:           0:           0:      1.0000:  FALSE
8...3.......:         0.0:          48:           1:           0:           0:      1.0000:  FALSE
8...6.......:         0.0:          49:           2:           0:           0:      1.0000:  FALSE
8...7.......:         0.0:          50:           3:           1:           1:      1.0000:  FALSE
9...%10.....:         0.0:          51:           0:           0:           1:      1.0000:  FALSE
9...(.......:     -0.9703:          52:           4:           0:           1:      0.0002:  TRUE
9...........:      0.2892:          53:           8:           0:           3:      0.0002:  TRUE
9...8.......:         0.0:          54:           1:           0:           0:      1.0000:  FALSE
=...%11.....:         0.0:          55:           0:           0:           1:      1.0000:  FALSE
=...(.......:     -0.6052:          56:        5178:        5183:        5344:      0.0000:  TRUE
=...........:      0.8085:          57:        6823:        6816:        6985:      0.0000:  TRUE
=...1.......:      0.3534:          58:        4523:        4553:        4663:      0.0000:  TRUE
=...2.......:      0.1461:          59:        3265:        3154:        3291:      0.0000:  TRUE
=...3.......:     -0.3240:          60:        1382:        1363:        1452:      0.0000:  TRUE
=...4.......:      0.0234:          61:         618:         562:         586:      0.0000:  TRUE
=...5.......:      0.6262:          62:         189:         178:         173:      0.0000:  TRUE
=...6.......:      0.1279:          63:          74:          77:          72:      0.0000:  TRUE
=...7.......:      2.6087:          64:          25:          25:          24:      0.0000:  TRUE
=...8.......:     -3.1735:          65:          12:           5:           9:      0.0001:  TRUE
=...9.......:      2.7631:          66:           6:           0:           2:      0.0002:  TRUE
=...=.......:     -3.9902:          67:          15:          14:          10:      0.0000:  TRUE
C...#.......:      0.0088:          68:         265:         297:         258:      0.0000:  TRUE
C...%10.....:         0.0:          69:           1:           0:           1:      1.0000:  FALSE
C...%11.....:         0.0:          70:           0:           0:           1:      1.0000:  FALSE
C...(.......:     -0.4802:          71:        6912:        6870:        7054:      0.0000:  TRUE
C...........:     -0.0412:          72:        7292:        7270:        7445:      0.0000:  TRUE
C...1.......:      0.3002:          73:        6176:        6124:        6317:      0.0000:  TRUE
C...2.......:      0.4415:          74:        4060:        3939:        4049:      0.0000:  TRUE
C...3.......:      0.1339:          75:        1792:        1731:        1819:      0.0000:  TRUE
C...4.......:     -0.0096:          76:         803:         728:         740:      0.0000:  TRUE
C...5.......:      0.3547:          77:         255:         231:         216:      0.0000:  TRUE
C...6.......:      0.3800:          78:          99:          94:          91:      0.0000:  TRUE
C...7.......:      0.4152:          79:          30:          30:          32:      0.0000:  TRUE
C...8.......:      0.9781:          80:          15:           6:          11:      0.0001:  TRUE
C...9.......:     -0.8939:          81:           7:           0:           3:      0.0002:  TRUE
C...=.......:     -0.3170:          82:        5716:        5732:        5886:      0.0000:  TRUE
C...C.......:     -0.1048:          83:        6912:        6924:        7078:      0.0000:  TRUE
N...#.......:      0.6083:          84:         216:         250:         217:      0.0000:  TRUE
N...(.......:      0.1866:          85:        3357:        3405:        3410:      0.0000:  TRUE
N...........:      0.9532:          86:        4589:        4686:        4698:      0.0000:  TRUE
N...1.......:      0.4014:          87:        1239:        1156:        1219:      0.0000:  TRUE
N...2.......:      0.5465:          88:         674:         658:         667:      0.0000:  TRUE
N...3.......:      0.3274:          89:         175:         165:         157:      0.0000:  TRUE
N...4.......:      1.3900:          90:          63:          59:          51:      0.0000:  TRUE
N...5.......:      1.7316:          91:          23:          17:           8:      0.0001:  TRUE
N...6.......:      0.6490:          92:           9:           6:           4:      0.0001:  TRUE
N...7.......:         0.0:          93:           0:           2:           2:      1.0000:  FALSE
N...8.......:         0.0:          94:           1:           0:           0:      1.0000:  FALSE
N...=.......:     -1.0168:          95:        1817:        1840:        1863:      0.0000:  TRUE
N...C.......:      0.9275:          96:        3530:        3636:        3648:      0.0000:  TRUE
N...N.......:      0.7859:          97:         485:         512:         502:      0.0000:  TRUE
O...%10.....:         0.0:          98:           1:           0:           0:      1.0000:  FALSE
O...(.......:      0.3221:          99:        5358:        5260:        5406:      0.0000:  TRUE
O...........:      1.0406:         100:        6184:        6138:        6271:      0.0000:  TRUE
O...1.......:      0.2840:         101:         657:         660:         661:      0.0000:  TRUE
O...2.......:      0.5053:         102:         277:         260:         276:      0.0000:  TRUE
O...3.......:     -0.1197:         103:         124:          89:         123:      0.0000:  TRUE
O...4.......:     -0.0753:         104:          46:          36:          36:      0.0000:  TRUE
O...5.......:      1.2167:         105:          36:          15:          19:      0.0001:  TRUE
O...6.......:     -0.1576:         106:          13:           5:           6:      0.0001:  TRUE
O...7.......:     -0.5331:         107:           5:           2:           6:      0.0001:  TRUE
O...8.......:         0.0:         108:           3:           0:           2:      1.0000:  FALSE
O...9.......:         0.0:         109:           1:           0:           0:      1.0000:  FALSE
O...=.......:     -1.0993:         110:        4653:        4655:        4774:      0.0000:  TRUE
O...C.......:     -0.2776:         111:        3504:        3477:        3559:      0.0000:  TRUE
O...N.......:      0.5740:         112:          79:         101:         133:      0.0000:  TRUE
O...O.......:     -2.0395:         113:           6:           7:           8:      0.0000:  TRUE
S...(.......:     -0.5465:         114:         997:         955:         978:      0.0000:  TRUE
S...........:      0.2424:         115:        1362:        1310:        1379:      0.0000:  TRUE
S...1.......:      0.5755:         116:         135:         115:         131:      0.0000:  TRUE
S...2.......:      0.1435:         117:          96:          76:          98:      0.0000:  TRUE
S...3.......:      0.7628:         118:          41:          31:          49:      0.0000:  TRUE
S...4.......:      0.4223:         119:           5:           8:           6:      0.0000:  TRUE
S...5.......:         0.0:         120:           0:           8:           4:      1.0000:  FALSE
S...6.......:         0.0:         121:           2:           4:           0:      1.0000:  FALSE
S...9.......:         0.0:         122:           0:           0:           1:      1.0000:  FALSE
S...=.......:     -1.7893:         123:         283:         250:         283:      0.0000:  TRUE
S...C.......:      0.3485:         124:         637:         616:         663:      0.0000:  TRUE
S...N.......:     -1.4964:         125:         116:          78:          89:      0.0000:  TRUE
S...O.......:     -0.2587:         126:          71:          69:          70:      0.0000:  TRUE
S...S.......:     -0.1005:         127:          36:          37:          40:      0.0000:  TRUE
[CH]........:     -0.2842:         128:        2044:        1944:        1988:      0.0000:  TRUE
[C].........:     -0.4048:         129:         488:         452:         444:      0.0000:  TRUE
[N+]........:      6.5194:         130:         797:         849:         831:      0.0000:  TRUE
[N-]........:     -3.2759:         131:          15:          14:          11:      0.0000:  TRUE
[O-]........:     -6.3374:         132:         545:         600:         571:      0.0000:  TRUE
[S+]........:      1.0605:         133:           5:           4:           3:      0.0000:  TRUE
[Se]........:         0.0:         134:           0:           1:           0:      1.0000:  FALSE
Threshold=3 Number of SMILES Attributes(SA)=134 Number of active SA=100

* List of attributes which are absent in invisible training set and not blocked:
   1 9...(.......
   2 9...........
   3 =...9.......
   4 C...9.......

* 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
