Subset (2)

descent_data · 1.96M rows

Split (1)

train · 1.96M rows

smiles stringlengths 10 765	coords listlengths 6 330	energy listlengths 1 1	forces listlengths 6 330
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[H:32][c:14]1[c:16]([c:19]([c:17]([c:15]([c:18]1[C:11](=[O:2])[C:25]([H:41])([H:42])[C:12](=[O:3])[C:24]([F:7])([F:8])[F:9])[H:33])[H:35])[N+:22](=[O:6])[O-:5])[H:34].[H:55][C@@:31]([C:13](=[O:4])[N:20]([H:36])[C:26]([H:43])([H:44])[H:45])([C:30]([H:53])([H:54])[C:29]([H:52])([C:27]([H:46])([H:47])[H:48])[C:28]([H:49])...	[ 1.5083409547805786, 2.359222888946533, 4.127546787261963, -2.439167022705078, -3.4838449954986572, -0.9345210194587708, -1.988448977470398, -0.9414700269699097, 1.659067988395691, 2.90053391456604, -1.0876200199127197, 0.49975401163101196, -0.46604201197624207, 1.4984049797058105, -5.694...	[ -1037684.5 ]	[ -3.8816654682159424, 3.8487091064453125, 5.690062522888184, -3.17598557472229, 23.153213500976562, -4.579440593719482, -33.85757064819336, -48.86368179321289, 4.352954387664795, -11.113594055175781, -0.49180150032043457, 1.461730718612671, 12.573792457580566, -17.0169734954834, 23.666198...
[H:43][C@@:20]([C:7](=[O:2])[N:12]([H:27])[C:16]([H:32])([H:33])[H:34])([C:19]([H:41])([H:42])[O:5][H:23])[N:14]([H:28])[C:6](=[O:1])[C:15]([H:29])([H:30])[H:31].[H:35][C:17]([H:36])([H:37])[N:13](/[C:9](=[N:4]\[H:22])/[N:11]([H:26])/[C:8](=[N:3]/[H:21])/[N:10]([H:24])[H:25])[C:18]([H:38])([H:39])[H:40]	[ -0.0020979999098926783, -0.09885600209236145, -3.9665870666503906, -1.023838996887207, 3.485888957977295, -1.3511910438537598, 0.9136689901351929, 0.046643998473882675, 6.477700233459473, 0.5868309736251831, 0.47280699014663696, 2.1757259368896484, 0.31495600938796997, -0.04642700031399727...	[ -629936.9375 ]	[ 13.983909606933594, -2.1007330417633057, 0.168228879570961, 0.5838971138000488, -12.391990661621094, -0.6995584964752197, -13.04936408996582, 48.76667022705078, 18.401790618896484, 9.739141464233398, 23.832386016845703, -12.772149085998535, -0.10276561975479126, -0.4081204831600189, 9.38...
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