Datasets:
LMucko
/
qm9

Dataset card Data Studio Files
xet
 Community
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train
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train
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train
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train
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gdb_26
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gdb_29
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train
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gdb_30
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train
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gdb_32
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gdb_33
gdb_33
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true
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train
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[H]OC([H])([H])C#N
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train
gdb_35
gdb_35
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train
gdb_36
gdb_36
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train
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train
gdb_40
gdb_40
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train
gdb_41
gdb_41
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41
train
gdb_42
gdb_42
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train
gdb_43
gdb_43
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train
gdb_45
gdb_45
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train
gdb_46
gdb_46
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47
train
gdb_48
gdb_48
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10
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48
train
gdb_49
gdb_49
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train
gdb_50
gdb_50
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50
train
gdb_51
gdb_51
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train
gdb_52
gdb_52
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train
gdb_53
gdb_53
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gdb_54
gdb_54
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train
gdb_55
gdb_55
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gdb_57
gdb_57
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gdb_60
gdb_60
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train
gdb_63
gdb_63
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train
gdb_64
gdb_64
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train
gdb_65
gdb_65
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train
gdb_66
gdb_66
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66
train
gdb_67
gdb_67
gdb_67 -OEChem-03231823253D 10 9 0 1 0 0 0 0 0999 V2000 -0.0099 1.5495 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0074 0.0172 0.0503 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7209 -0.4963 1.1586 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 -0.5236 0.0089 C 0 0...
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[H]O[C@@]([H])(C#N)C([H])([H])[H]
10
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67
train
gdb_68
gdb_68
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train
gdb_69
gdb_69
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train
gdb_70
gdb_70
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train
gdb_71
gdb_71
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train
gdb_72
gdb_72
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train
gdb_73
gdb_73
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gdb_118
gdb_118
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gdb_120
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gdb_121
gdb_121
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gdb_123
gdb_123
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train
gdb_125
gdb_125
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train
gdb_126
gdb_126
gdb_126 -OEChem-03231823253D 11 10 0 0 0 0 0 0 0999 V2000 -0.0759 1.4384 0.0103 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0349 0.0258 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 -0.5314 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4219 -1.9872 0.0050 C 0 ...
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gdb_127
gdb_127
gdb_127 -OEChem-03231823253D 10 9 0 0 0 0 0 0 0999 V2000 -0.0795 1.4307 0.0104 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0431 0.0224 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3891 -0.5277 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4205 -1.9863 0.0047 C 0 ...
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train
gdb_128
gdb_128
gdb_128 -OEChem-03231823243D 13 12 0 0 0 0 0 0 0999 V2000 0.0113 1.5626 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 0.0331 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 -0.5495 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3573 -2.0593 0.3082 C 0 ...
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train
gdb_129
gdb_129
gdb_129 -OEChem-03231823243D 12 11 0 0 0 0 0 0 0999 V2000 -0.0410 1.4415 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0379 0.0279 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2615 -0.6234 0.4441 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6099 -1.6929 -0.3204 C 0 ...
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train
gdb_130
gdb_130
gdb_130 -OEChem-03231823243D 11 10 0 0 0 0 0 0 0999 V2000 -0.0470 1.3569 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.0663 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 -0.6950 0.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6882 -1.6480 1.4452 C 0 ...
true
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train
gdb_131
gdb_131
gdb_131 -OEChem-03231823243D 11 10 0 0 0 0 0 0 0999 V2000 0.0935 1.4110 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0670 0.0020 0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -0.5484 -1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 -2.0616 -1.0710 C 0 ...
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train
gdb_132
gdb_132
gdb_132 -OEChem-03231823253D 11 10 0 0 0 0 0 0 0999 V2000 0.1525 1.4059 -0.2177 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0989 0.0093 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 -0.5151 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3959 -2.0250 0.1043 C 0 ...
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132
train
gdb_133
gdb_133
gdb_133 -OEChem-03231823253D 17 16 0 0 0 0 0 0 0999 V2000 -0.0407 1.5666 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 0.0369 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7101 -0.5096 -1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 -2.0402 -1.2988 C 0 ...
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