LMucko/qm7 · Datasets at Hugging Face

atoms listlengths 4 23	coords listlengths 4 23	metadata dict
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[ 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ -2.6171875, -0.86474609375, 0.08770751953125 ], [ -1.2255859375, -0.4423828125, -0.357177734375 ], [ -0.84521484375, 0.9248046875, 0.216552734375 ], [ 0.51953125, 1.4052734375, -0.269287109375 ], [ 1.625, 0.54541015625, 0.281982421875 ]...	{ "qm9_index": null, "mol_id": "qm7_01240", "sdf_name": "qm7_01240", "atom_symbols": [ "C", "C", "C", "C", "C", "N", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ], "bond_indices": [ [ 0, 1 ], ...
[ 6, 6, 7, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 1.845703125, 0.806640625, 0.033935546875 ], [ 0.7275390625, -0.1607666015625, -0.36279296875 ], [ 1.158203125, -1.5302734375, -0.0284271240234375 ], [ -0.63232421875, 0.163818359375, 0.31689453125 ], [ -1.091796875, 1.595703125, 0.0200653...	{ "qm9_index": null, "mol_id": "qm7_04681", "sdf_name": "qm7_04681", "atom_symbols": [ "C", "C", "N", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ], "bond_indices": [ [ 0, ...
[ 6, 16, 8, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ -1.4931640625, -1.111328125, -0.035430908203125 ], [ -1.3642578125, 0.6455078125, 0.2078857421875 ], [ -2.314453125, 1.271484375, -0.6943359375 ], [ -1.4326171875, 0.90478515625, 1.634765625 ], [ 0.283203125, 1.0517578125, -0.379150390625...	{ "qm9_index": null, "mol_id": "qm7_06627", "sdf_name": "qm7_06627", "atom_symbols": [ "C", "S", "O", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ], "bond_indices": [ [ 0, 1 ], [ 0, 7 ], [ ...
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[ 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 3.845703125, -0.1767578125, -0.19189453125 ], [ 2.712890625, 0.1611328125, 0.0018644332885742188 ], [ 1.3701171875, 0.56640625, 0.231201171875 ], [ 0.37451171875, -0.32470703125, 0.344970703125 ], [ -1.033203125, 0.00023925304412841797, 0...	{ "qm9_index": null, "mol_id": "qm7_02042", "sdf_name": "qm7_02042", "atom_symbols": [ "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ], "bond_indices": [ [ 0, 1 ], [ 0, 7 ], [ ...
[ 6, 6, 6, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ -2.46875, -0.1962890625, 0.232177734375 ], [ -0.9755859375, -0.03375244140625, 0.42822265625 ], [ -0.062255859375, -0.9560546875, -0.416259765625 ], [ 0.8994140625, 0.2469482421875, -0.60009765625 ], [ 2.064453125, 0.353515625, 0.37573242...	{ "qm9_index": null, "mol_id": "qm7_02358", "sdf_name": "qm7_02358", "atom_symbols": [ "C", "C", "C", "C", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ], "bond_indices": [ [ 0, 1 ], ...
[ 6, 6, 8, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 3.08984375, -0.004436492919921875, -0.08782958984375 ], [ 1.6083984375, -0.2861328125, 0.08270263671875 ], [ 0.8984375, 0.9365234375, -0.1171875 ], [ -0.462646484375, 0.9013671875, -0.0017642974853515625 ], [ -1.2666015625, -0.149169921875, ...	{ "qm9_index": null, "mol_id": "qm7_03256", "sdf_name": "qm7_03256", "atom_symbols": [ "C", "C", "O", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ], "bond_indices": [ [ 0, 1 ], [ 0, ...
[ 6, 8, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 2.390625, 0.1236572265625, -0.0274658203125 ], [ 1.33984375, 1.0703125, 0.12261962890625 ], [ 0.073974609375, 0.55615234375, 0.058380126953125 ], [ -1.04296875, 1.298828125, 0.0203399658203125 ], [ -2.19140625, 0.426513671875, -0.02864074...	{ "qm9_index": null, "mol_id": "qm7_03318", "sdf_name": "qm7_03318", "atom_symbols": [ "C", "O", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ], "bond_indices": [ [ 0, 1 ], [ 0, 7 ], [ ...
[ 6, 6, 8, 6, 6, 6, 7, 1, 1, 1 ]	[ [ -1.7939453125, -0.446533203125, 0.00018167495727539062 ], [ -0.84228515625, 0.71240234375, -0.0009832382202148438 ], [ -1.2021484375, 1.8818359375, -0.00005048513412475586 ], [ 0.56787109375, 0.406005859375, -0.00009047985076904297 ], [ 1.7441406...	{ "qm9_index": null, "mol_id": "qm7_04836", "sdf_name": "qm7_04836", "atom_symbols": [ "C", "C", "O", "C", "C", "C", "N", "H", "H", "H" ], "bond_indices": [ [ 0, 1 ], [ 0, 7 ], [ 0, 8 ], [ 0, ...
[ 7, 6, 8, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 2.15625, -0.60693359375, -0.1016845703125 ], [ 1.4599609375, 0.56005859375, 0.07757568359375 ], [ 2.009765625, 1.63671875, -0.1568603515625 ], [ -0.01129913330078125, 0.363037109375, 0.58056640625 ], [ -1.1455078125, 0.7021484375, -0.3942...	{ "qm9_index": null, "mol_id": "qm7_05845", "sdf_name": "qm7_05845", "atom_symbols": [ "N", "C", "O", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H" ], "bond_indices": [ [ 0, 1 ], [ 0, 7 ], [ 0, ...
[ 6, 6, 6, 6, 7, 7, 8, 1, 1, 1, 1, 1, 1 ]	[ [ -2.3046875, 0.08111572265625, 0.014801025390625 ], [ -0.85400390625, -0.16796875, -0.0010471343994140625 ], [ 0.260009765625, 0.6337890625, -0.03302001953125 ], [ 1.33984375, -0.27001953125, -0.05218505859375 ], [ 2.625, 0.1129150390625, ...	{ "qm9_index": null, "mol_id": "qm7_03932", "sdf_name": "qm7_03932", "atom_symbols": [ "C", "C", "C", "C", "N", "N", "O", "H", "H", "H", "H", "H", "H" ], "bond_indices": [ [ 0, 1 ], [ 0, 7 ], [ 0, 8 ...
[ 7, 6, 6, 6, 7, 6, 1, 1, 1, 1, 1, 1 ]	[ [ 3.015625, -0.000017762184143066406, 0.1326904296875 ], [ 1.888671875, -0.000013172626495361328, -0.1397705078125 ], [ 0.491943359375, -0.000008404254913330078, -0.494140625 ], [ -0.389404296875, -1.03515625, 0.22998046875 ], [ -1.443359375, 0...	{ "qm9_index": null, "mol_id": "qm7_00539", "sdf_name": "qm7_00539", "atom_symbols": [ "N", "C", "C", "C", "N", "C", "H", "H", "H", "H", "H", "H" ], "bond_indices": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], ...
[ 6, 6, 7, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 2.16015625, -0.47119140625, 0.53759765625 ], [ 1.3330078125, -0.1322021484375, -0.69287109375 ], [ -0.056304931640625, 0.1766357421875, -0.358154296875 ], [ -0.346923828125, 1.5537109375, 0.01715087890625 ], [ -0.9521484375, -0.8798828125, ...	{ "qm9_index": null, "mol_id": "qm7_04688", "sdf_name": "qm7_04688", "atom_symbols": [ "C", "C", "N", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ], "bond_indices": [ [ 0, 1 ], [ ...
[ 8, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 2.107421875, 1.509765625, 0.41259765625 ], [ 2.271484375, 0.378173828125, -0.031585693359375 ], [ 1.2021484375, -0.67626953125, -0.072265625 ], [ -0.11297607421875, -0.22607421875, 0.53564453125 ], [ -0.96044921875, 0.78515625, -0.2526855...	{ "qm9_index": null, "mol_id": "qm7_03682", "sdf_name": "qm7_03682", "atom_symbols": [ "O", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H" ], "bond_indices": [ [ 0, 1 ], [ 1, 2 ], [ ...

[ 6, 7, 7, 6, 8, 6, 6, 1, 1, 1, 1 ]

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{ "qm9_index": null, "mol_id": "qm7_05245", "sdf_name": "qm7_05245", "atom_symbols": [ "C", "N", "N", "C", "O", "C", "C", "H", "H", "H", "H" ], "bond_indices": [ [ 0, 1 ], [ 0, 7 ], [ 0, 8 ], [ ...

[ 6, 6, 16, 8, 8, 7, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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{ "qm9_index": null, "mol_id": "qm7_06580", "sdf_name": "qm7_06580", "atom_symbols": [ "C", "C", "S", "O", "O", "N", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H" ], "bond_indices": [ [ 0, 1 ], [ 0, 7 ...

[ 6, 8, 7, 6, 6, 8, 6, 1, 1, 1, 1, 1 ]

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{ "qm9_index": null, "mol_id": "qm7_03880", "sdf_name": "qm7_03880", "atom_symbols": [ "C", "O", "N", "C", "C", "O", "C", "H", "H", "H", "H", "H" ], "bond_indices": [ [ 0, 1 ], [ 0, 6 ], [ 0, 7 ], ...

[ 6, 6, 6, 6, 7, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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{ "qm9_index": null, "mol_id": "qm7_03921", "sdf_name": "qm7_03921", "atom_symbols": [ "C", "C", "C", "C", "N", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H" ], "bond_indices": [ [ 0, 1 ], [ 0, 7 ...

[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

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{ "qm9_index": null, "mol_id": "qm7_02218", "sdf_name": "qm7_02218", "atom_symbols": [ "C", "C", "C", "O", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H" ], "bond_indices": [ [ 0, 1 ], [ 0, 6 ], [ ...

[ 7, 6, 6, 6, 8, 6, 7, 1, 1, 1, 1 ]

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[ 8, 6, 6, 6, 16, 6, 7, 1, 1, 1, 1, 1 ]

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[ 6, 6, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

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{ "qm9_index": null, "mol_id": "qm7_03180", "sdf_name": "qm7_03180", "atom_symbols": [ "C", "C", "O", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H" ], "bond_indices": [ [ 0, 1 ], [ 0, 7 ], [ 0, 8 ...

[ 6, 8, 6, 6, 8, 6, 7, 1, 1, 1, 1, 1 ]

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[ 6, 6, 6, 7, 6, 7, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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[ 6, 6, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

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{ "qm9_index": null, "mol_id": "qm7_02260", "sdf_name": "qm7_02260", "atom_symbols": [ "C", "C", "C", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ], "bond_indices": [ [ 0, 1 ], [ 0, 7 ], [ ...

[ 7, 6, 6, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]

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[ 7, 6, 6, 8, 7, 6, 6, 1, 1, 1, 1, 1, 1 ]

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[ 8, 16, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

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[ 7, 6, 6, 7, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

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