n_molecules int64 | n_atoms_total int64 | n_atoms_min_mean_max list | n_elements int64 | elements dict | n_bonds_undirected_total int64 | bond_order_counts dict | edge_n_dir_counts dict | aromatic_bonds_edge_attr_1p5 int64 | bonds_dropped_entries list | n_bonds_valid int64 | qm_atom_prop_names list | labels dict | nonfinite_qm_atom_props int64 | nonfinite_qm_atom_props_per_column dict | nonfinite_pos int64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
19,413 | 1,186,500 | [
6,
61.11883789213414,
368
] | 25 | {
"1": 545995,
"4": 1,
"5": 246,
"6": 425571,
"7": 86760,
"8": 108748,
"9": 5346,
"12": 1,
"14": 6,
"15": 3580,
"16": 6469,
"17": 2981,
"23": 1,
"26": 6,
"27": 3,
"30": 1,
"33": 5,
"34": 16,
"35": 563,
"44": 7,
"45": 1,
"52": 1,
"53": 186,
"77": 5,
"78": 1
} | 1,223,093 | {
"1.0": 1010513,
"1.5": 85385,
"2.0": 126296,
"2.5": 38,
"3.0": 861
} | {
"1": 33,
"2": 1223060
} | 85,385 | [
{
"id": "1A0TA",
"n_atoms": 45,
"n_rows": 138,
"max_index": 88
},
{
"id": "1A0TB",
"n_atoms": 45,
"n_rows": 138,
"max_index": 88
},
{
"id": "1A46",
"n_atoms": 84,
"n_rows": 175,
"max_index": 84
},
{
"id": "1A5G",
"n_atoms": 86,
"n_rows": 179,
... | 19,392 | [
"gfn2_charge",
"gfn2_charge_(wet_octanol)",
"gfn2_charge_(water)",
"AM1_charge",
"AM1_CM1_charge",
"AM1_CM2_charge",
"AM1_CM3_charge",
"PM6_charge",
"gfn2_polarisation",
"gfn2_polarisation_(wet_octanol)",
"gfn2_polarisation_(water)",
"gfn2_charge_electrophilicity",
"gfn2_charge_electrophilic... | {
"electron_affinity": {
"unit": "eV",
"min": -2263.9208984375,
"max": 92.58190155029297,
"n_nonfinite": 0
},
"electronegativity": {
"unit": "eV",
"min": -1127.2044677734375,
"max": 51.00680160522461,
"n_nonfinite": 0
},
"hardness": {
"unit": "eV",
"min": -41.5750999450... | 52 | {
"gfn2_charge_electrophilicity": 14,
"gfn2_charge_electrophilicity_softness": 13,
"gfn2_charge_radical": 14,
"gfn2_charge_radical_softness": 11
} | 0 |
No dataset card yet
- Downloads last month
- -