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| "Se", |
| "Br", |
| "Kr", |
| "Rb", |
| "Sr", |
| "Y", |
| "Zr", |
| "Nb", |
| "Mo", |
| "Tc", |
| "Ru", |
| "Rh", |
| "Pd", |
| "Ag", |
| "Cd", |
| "In", |
| "Sn", |
| "Sb", |
| "Te", |
| "I", |
| "Xe", |
| "Cs", |
| "Ba", |
| "La", |
| "Ce", |
| "Pr", |
| "Nd", |
| "Pm", |
| "Sm", |
| "Eu", |
| "Gd", |
| "Tb", |
| "Dy", |
| "Ho", |
| "Er", |
| "Tm", |
| "Yb", |
| "Lu", |
| "Hf", |
| "Ta", |
| "W", |
| "Re", |
| "Os", |
| "Ir", |
| "Pt", |
| "Au", |
| "Hg", |
| "Tl", |
| "Pb", |
| "Bi" |
| ] |
| }, |
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| "max": 10 |
| }, |
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| "max": 11 |
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| "side_max": 107.70878219604492, |
| "diagonal_min": 2.806481053147544, |
| "diagonal_max": 139.74633271592683 |
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| "has_spins": false, |
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| "n_samples": 5301, |
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| "description": "Small neutral organic molecules H,C,N,O,F,S,Cl (ANI-2x, recomputed)" |
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| "description": "Protein/ligand/nucleic-acid systems + solvated fragments (BioLiP2/PDB + docked ligands)" |
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| "description": "Electrolyte ion/solvent clusters, ionic liquids, molten salts, redox couples, interfaces" |
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| "description": "Drug-like molecule conformers (GEOM, recomputed)" |
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| "metal_complexes": { |
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| "atoms_mean": 76.5, |
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| "description": "TM/main-group-metal/lanthanide coordination complexes + metal-centered reactions" |
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| "spin_min": 1, |
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| "description": "Drug-like molecules & conformers + salt complexes (OrbNet Denali, recomputed)" |
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| "reactivity": { |
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| "atoms_min": 3, |
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| "description": "Reactive / bond-breaking organic geometries (ANI-1xBB)" |
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| "spice": { |
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| "atoms_min": 3, |
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| "atoms_mean": 56.4, |
| "charge_min": -4, |
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| "description": "Small drug-like molecules, dipeptides, solvated amino acids, DES, PubChem (SPICE 2.x)" |
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| "atoms_per_structure": { |
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| 1, |
| 3, |
| 5, |
| 6, |
| 7, |
| 8, |
| 9, |
| 11, |
| 12, |
| 14, |
| 15, |
| 16, |
| 17, |
| 19, |
| 20, |
| 35, |
| 53 |
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| "Si", |
| "P", |
| "S", |
| "Cl", |
| "K", |
| "Ca", |
| "Br", |
| "I" |
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| "description": "Drug-like molecule conformers (GEOM, recomputed)" |
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| "max": -31.495261525525468, |
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| "max": 46.82184982299805, |
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| "max": 49.84317765025884, |
| "mean": 2.3262015736048345 |
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| } |
| } |
