Datasets:
Q-bert
/
test-dataset

Dataset card Data Studio Files Community
1
Unnamed: 0
int64
MaxAbsEStateIndex
float64
MaxEStateIndex
float64
MinAbsEStateIndex
float64
MinEStateIndex
float64
qed
float64
MolWt
float64
HeavyAtomMolWt
float64
ExactMolWt
float64
NumValenceElectrons
int64
NumRadicalElectrons
int64
MaxPartialCharge
float64
MinPartialCharge
float64
MaxAbsPartialCharge
float64
MinAbsPartialCharge
float64
FpDensityMorgan1
float64
FpDensityMorgan2
float64
FpDensityMorgan3
float64
BCUT2D_MWHI
float64
BCUT2D_MWLOW
float64
BCUT2D_CHGHI
float64
BCUT2D_CHGLO
float64
BCUT2D_LOGPHI
float64
BCUT2D_LOGPLOW
float64
BCUT2D_MRHI
float64
BCUT2D_MRLOW
float64
AvgIpc
float64
BalabanJ
float64
BertzCT
float64
Chi0
float64
Chi0n
float64
Chi0v
float64
Chi1
float64
Chi1n
float64
Chi1v
float64
Chi2n
float64
Chi2v
float64
Chi3n
float64
Chi3v
float64
Chi4n
float64
Chi4v
float64
HallKierAlpha
float64
Ipc
float64
Kappa1
float64
Kappa2
float64
Kappa3
float64
LabuteASA
float64
PEOE_VSA1
float64
PEOE_VSA10
float64
PEOE_VSA11
float64
PEOE_VSA12
float64
PEOE_VSA13
float64
PEOE_VSA14
float64
PEOE_VSA2
float64
PEOE_VSA3
float64
PEOE_VSA4
float64
PEOE_VSA5
float64
PEOE_VSA6
float64
PEOE_VSA7
float64
PEOE_VSA8
float64
PEOE_VSA9
float64
SMR_VSA1
float64
SMR_VSA10
float64
SMR_VSA2
float64
SMR_VSA3
float64
SMR_VSA4
float64
SMR_VSA5
float64
SMR_VSA6
float64
SMR_VSA7
float64
SMR_VSA8
float64
SMR_VSA9
float64
SlogP_VSA1
float64
SlogP_VSA10
float64
SlogP_VSA11
float64
SlogP_VSA12
float64
SlogP_VSA2
float64
SlogP_VSA3
float64
SlogP_VSA4
float64
SlogP_VSA5
float64
SlogP_VSA6
float64
SlogP_VSA7
float64
SlogP_VSA8
float64
SlogP_VSA9
float64
TPSA
float64
EState_VSA1
float64
EState_VSA10
float64
EState_VSA11
float64
EState_VSA2
float64
EState_VSA3
float64
EState_VSA4
float64
EState_VSA5
float64
EState_VSA6
float64
EState_VSA7
float64
EState_VSA8
float64
EState_VSA9
float64
VSA_EState1
float64
VSA_EState10
float64
VSA_EState2
float64
VSA_EState3
float64
VSA_EState4
float64
VSA_EState5
float64
VSA_EState6
float64
VSA_EState7
float64
VSA_EState8
float64
VSA_EState9
float64
FractionCSP3
float64
HeavyAtomCount
int64
NHOHCount
int64
NOCount
int64
NumAliphaticCarbocycles
int64
NumAliphaticHeterocycles
int64
NumAliphaticRings
int64
NumAromaticCarbocycles
int64
NumAromaticHeterocycles
int64
NumAromaticRings
int64
NumHAcceptors
int64
NumHDonors
int64
NumHeteroatoms
int64
NumRotatableBonds
int64
NumSaturatedCarbocycles
int64
NumSaturatedHeterocycles
int64
NumSaturatedRings
int64
RingCount
int64
MolLogP
float64
MolMR
float64
fr_Al_COO
int64
fr_Al_OH
int64
fr_Al_OH_noTert
int64
fr_ArN
int64
fr_Ar_COO
int64
fr_Ar_N
int64
fr_Ar_NH
int64
fr_Ar_OH
int64
fr_COO
int64
fr_COO2
int64
fr_C_O
int64
fr_C_O_noCOO
int64
fr_C_S
int64
fr_HOCCN
int64
fr_Imine
int64
fr_NH0
int64
fr_NH1
int64
fr_NH2
int64
fr_N_O
int64
fr_Ndealkylation1
int64
fr_Ndealkylation2
int64
fr_Nhpyrrole
int64
fr_SH
int64
fr_aldehyde
int64
fr_alkyl_carbamate
int64
fr_alkyl_halide
int64
fr_allylic_oxid
int64
fr_amide
int64
fr_amidine
int64
fr_aniline
int64
fr_aryl_methyl
int64
fr_azide
int64
fr_azo
int64
fr_barbitur
int64
fr_benzene
int64
fr_benzodiazepine
int64
fr_bicyclic
int64
fr_diazo
int64
fr_dihydropyridine
int64
fr_epoxide
int64
fr_ester
int64
fr_ether
int64
fr_furan
int64
fr_guanido
int64
fr_halogen
int64
fr_hdrzine
int64
fr_hdrzone
int64
fr_imidazole
int64
fr_imide
int64
fr_isocyan
int64
fr_isothiocyan
int64
fr_ketone
int64
fr_ketone_Topliss
int64
fr_lactam
int64
fr_lactone
int64
fr_methoxy
int64
fr_morpholine
int64
fr_nitrile
int64
fr_nitro
int64
fr_nitro_arom
int64
fr_nitro_arom_nonortho
int64
fr_nitroso
int64
fr_oxazole
int64
fr_oxime
int64
fr_para_hydroxylation
int64
fr_phenol
int64
fr_phenol_noOrthoHbond
int64
fr_phos_acid
int64
fr_phos_ester
int64
fr_piperdine
int64
fr_piperzine
int64
fr_priamide
int64
fr_prisulfonamd
int64
fr_pyridine
int64
fr_quatN
int64
fr_sulfide
int64
fr_sulfonamd
int64
fr_sulfone
int64
fr_term_acetylene
int64
fr_tetrazole
int64
fr_thiazole
int64
fr_thiocyan
int64
fr_thiophene
int64
fr_unbrch_alkane
int64
fr_urea
int64
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0
0
0
0
0
0
0
0
0
0
0
0
OP(=O)[O-]
1,184
9.287037
9.287037
3.231481
-3.513889
0.439713
143.959
141.943
143.938844
44
0
0.12806
-0.780593
0.780593
0.12806
1.142857
1.428571
1.428571
31.205439
15.771736
1.748062
-2.064924
2.236742
-1.903299
7.444517
-0.19826
1.272906
3.31802
82.253277
5.861807
3.041241
5.041241
3.125898
1.224745
3.674235
0.602062
2.418559
0.166667
1.5
0.068041
0.612372
0.34
19.093584
7.34
3.355673
6.34
40.832412
18.91692
16.509742
0
0
0
0
4.310631
0
0
0
0
0
0
0
23.227551
16.509742
0
0
0
0
0
0
0
0
9.786823
0
0
16.509742
0
13.440728
0
0
0
0
0
0
89.49
16.509742
18.91692
0
0
0
0
0
0
0
4.310631
0
21.805556
0
18.574074
0
0
0
0
0
0
-7.027778
0
7
0
5
0
0
0
0
0
0
5
0
7
2
0
0
0
0
-1.497
19.088
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
[O-]P(=O)OP(=O)[O-]
1,185
9.438148
9.438148
3.201389
-3.201389
0.525144
145.975
141.943
145.953396
44
0
0.323079
-0.326111
0.326111
0.323079
1.142857
1.428571
1.428571
31.205439
15.771736
1.9262
-1.863621
2.301737
-1.578049
7.459999
0.371062
1.272906
3.31802
82.253277
5.861807
3.119172
5.119172
3.125898
1.26371
3.791131
0.633877
2.514004
0.17462
1.571584
0.074691
0.672215
0.34
19.093584
7.34
3.355673
6.34
40.832412
9.786823
0
0
0
0
16.509742
9.130097
4.310631
0
0
0
0
0
0
23.227551
16.509742
0
0
0
0
0
0
0
0
0
0
0
16.509742
9.786823
13.440728
0
0
0
0
0
0
83.83
16.509742
9.130097
0
0
0
0
0
0
0
4.310631
9.786823
22.33
0
15.42463
0
0
0
0
0
0
-6.402778
0
7
2
5
0
0
0
0
0
0
3
2
7
2
0
0
0
0
-0.233
23.5256
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
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0
0
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0
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0
0
0
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0
0
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0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
OP(=O)OP(=O)O
1,186
10.913843
10.913843
0.27662
-0.546667
0.448668
152.113
148.081
152.033425
56
0
0.326931
-0.338734
0.338734
0.326931
1.272727
2.090909
2.909091
16.155869
10.548925
1.993841
-1.829648
1.918725
-2.211734
5.668218
1.068458
2.337841
3.146011
490.641994
7.844935
5.34106
5.34106
5.270857
2.928729
2.928729
2.034392
2.034392
1.325397
1.325397
0.866546
0.866546
-1.85
514.325039
5.899351
1.815283
0.759203
59.304216
4.983979
5.516701
5.647177
0
5.559267
5.689743
14.762494
9.778516
0
0
0
0
0
6.32732
0
11.163878
0
19.935914
0
0
0
27.165405
0
0
11.24901
0
0
0
19.935914
0
0
0
15.916394
0
11.163878
0
94.4
11.24901
9.589074
0
11.163878
0
0
6.32732
0
0
19.935914
0
0
0
32.26875
0
-0.445185
0
0
1.343102
0
0
0
11
3
6
0
0
0
0
2
2
3
3
6
0
0
0
0
2
-1.0605
37.3351
0
0
0
0
0
4
3
0
0
0
0
0
0
0
0
1
3
0
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C1=NC2=C(N1)C(=O)NC(=O)N2
1,187
11.55003
11.55003
0.025613
-1.326537
0.39414
284.228
272.132
284.075684
108
0
0.326887
-0.393567
0.393567
0.326887
1.3
2.05
2.7
16.562599
10.128563
2.434333
-2.159085
2.298777
-2.328434
5.683976
-0.051079
2.93086
2.11806
748.021153
14.438793
10.054671
10.054671
9.524076
5.842337
5.842337
4.486158
4.486158
3.259123
3.259123
2.254889
2.254889
-2.01
48,948.289047
12.99548
4.523214
1.775087
109.829314
20.056445
23.959076
11.744602
0
5.559267
5.689743
19.329594
9.778516
0
0
0
0
0
12.934202
20.056445
11.163878
0
19.519035
0
24.5398
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0
0
11.24901
0
0
0
59.757399
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0
6.227901
15.916394
0
11.163878
0
153.46
42.395693
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0
11.163878
0
0
10.89442
0
4.983979
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6.53769
0
31.069043
28.652778
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0
0
-3.425728
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0
0.5
20
5
10
0
1
1
0
2
2
8
5
10
2
0
1
1
3
-2.9756
63.9838
0
3
3
0
0
4
2
0
0
0
0
0
0
0
0
2
2
0
0
0
0
2
0
0
0
0
0
0
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0
0
0
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0
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1
0
0
0
0
1
0
0
0
0
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1
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O
1,188
11.640113
11.640113
0.044855
-4.781294
0.306523
364.207
351.103
364.042015
132
0
0.469171
-0.387419
0.469171
0.387419
1.291667
2
2.666667
31.204462
10.128464
2.446809
-2.161587
2.381373
-2.333521
7.458301
-0.050365
2.995024
1.915887
912.924944
17.6459
11.765595
12.660022
11.170522
6.579933
8.110229
5.089927
6.32928
3.486155
3.971576
2.412288
2.753404
-1.86
229,769.225951
16.979037
5.894711
3.055435
131.286703
24.736741
23.959076
11.744602
0
5.559267
13.512441
23.853341
14.343564
0
0
0
0
0
12.934202
33.825536
18.986575
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19.519035
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24.5398
6.606882
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0
11.24901
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0
7.822697
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6.227901
15.916394
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11.163878
0
199.99
50.21839
24.367177
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11.163878
0
10.89442
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0
4.983979
14.491704
14.523686
21.428089
0
48.476489
19.999274
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0
0
-4.428004
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0.5
24
6
13
0
1
1
0
2
2
9
6
14
4
0
1
1
3
-2.8586
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2
2
0
0
4
2
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0
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2
2
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0
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2
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1
0
0
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1
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1
0
0
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0
0
0
0
0
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0
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0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
1,189
11.773344
11.773344
0.177281
-5.74539
0.163886
524.165
509.045
523.974676
180
0
0.489543
-0.387419
0.489543
0.387419
1.03125
1.6875
2.3125
31.298091
10.128464
2.464972
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2.659075
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7.661523
-0.050295
3.121629
1.72977
1,262.117211
24.060113
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17.870724
14.584736
8.075378
12.596565
6.190338
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3.897032
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5.742547
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5,486,896.752651
25.070244
8.659077
5.672773
174.201483
34.523564
23.959076
11.744602
0
5.559267
29.157835
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23.473661
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0
0
0
0
12.934202
61.363719
34.631969
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19.519035
0
24.5398
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0
0
11.24901
0
0
23.468091
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0
6.227901
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11.163878
0
293.05
65.863784
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0
11.163878
0
10.89442
0
0
4.983979
23.112967
19.417098
51.434329
0
66.693324
20.347832
-2.156132
0
0
-5.544048
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-16.819102
0.5
32
8
19
0
1
1
0
2
2
13
8
22
8
0
1
1
3
-2.6246
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2
2
0
0
4
2
0
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2
2
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2
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1
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1
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1
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0
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0
0
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0
0
0
3
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O
1,190
11.027714
11.027714
1.048517
-4.900824
0.259456
310.088
297.992
309.985484
108
0
0.469508
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0.469508
0.387502
1
1.444444
1.833333
31.205996
10.129766
2.285241
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2.362387
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7.460942
-0.136444
2.18846
4.206468
367.629862
14.560478
8.687864
10.476719
7.922321
4.211979
7.272573
3.028855
5.50756
1.482801
2.43367
0.712275
1.354614
-0.19
3,221.412557
17.81
6.826183
8.836353
100.452256
29.786701
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5.783245
0
0
15.645394
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0
0
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0
6.606882
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0
0
0
12.207933
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0
0
0
0
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0
15.645394
60.991643
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0
0
0
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0
191.05
46.850336
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0
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0
9.047494
29.786701
28.06309
0
44.112311
18.206528
0
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0
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0.8
18
6
11
0
0
0
0
0
0
7
6
13
8
0
0
0
0
-2.5041
53.0128
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2
2
0
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1
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0
0
0
2
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C(C(C(C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O
1,191
11.248491
11.248491
1.122622
-4.993707
0.172661
370.14
354.012
370.006614
132
0
0.469508
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0.387885
0.863636
1.318182
1.727273
31.205996
10.007128
2.355116
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2.360898
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7.460919
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2.373138
4.525695
453.304958
17.715178
10.736992
12.525846
9.743688
5.395044
8.455637
4.01004
6.488745
2.185967
3.136837
1.109972
1.752312
-0.27
20,361.525754
21.73
8.54532
9.001252
122.770608
39.999756
31.022748
5.783245
0
0
15.645394
13.842032
9.130097
0
0
0
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0
6.606882
62.971884
21.428639
0
0
0
24.415866
13.213764
0
0
0
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15.645394
83.41263
22.972128
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0
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0
231.51
59.058269
34.350743
0
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0
9.047494
19.573646
28.333188
0
44.675673
37.413985
0
-1.418536
0
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0.857143
22
8
13
0
0
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0
9
8
15
10
0
0
0
0
-3.7823
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0
4
4
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0
0
0
2
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C(C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)O)OP(=O)(O)O
1,192
10.223565
10.223565
0.34838
-0.85213
0.563146
127.143
118.071
127.063329
50
0
0.349254
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0.476765
0.349254
1.555556
2.333333
2.666667
16.366464
10.108586
2.104153
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2.04596
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6.35186
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1.900373
2.565103
151.13685
6.690234
5.131103
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4.30453
3.071119
3.071119
2.090674
2.090674
1.371227
1.371227
0.871884
0.871884
-0.86
129.225339
6.26285
2.617936
1.520037
53.409209
5.106527
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0
0
0
5.969305
4.992405
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0
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0
19.262465
6.544756
0
9.901065
11.68099
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0
4.992405
19.262465
6.544756
0
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0
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23.332274
4.794537
0
19.262465
4.992405
0
0
0
49.66
5.969305
4.794537
0
0
18.677263
12.841643
0
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0
4.992405
5.106527
0
0
14.06963
8.407454
0.34838
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0
2.663935
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0
0.666667
9
1
3
0
1
1
0
0
0
2
1
3
1
0
0
0
1
0.6959
33.7888
1
0
0
0
0
0
0
0
1
1
1
0
0
0
1
1
0
0
0
0
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