| { |
| "atoms_per_structure": { |
| "max": 119751, |
| "mean": 16434.26075, |
| "min": 37 |
| }, |
| "bounding_box_extent_angstrom": { |
| "diagonal_max": 466.4383822702431, |
| "diagonal_min": 20.26119095771105, |
| "side_max": 372.98799896240234, |
| "side_min": 8.0780029296875 |
| }, |
| "elements": { |
| "atomic_numbers": [ |
| 1, |
| 5, |
| 6, |
| 7, |
| 8, |
| 9, |
| 15, |
| 16, |
| 53 |
| ], |
| "count": 9, |
| "counts": { |
| "1": 3229977, |
| "15": 5999855, |
| "16": 638, |
| "5": 24, |
| "53": 1, |
| "6": 57200358, |
| "7": 23423310, |
| "8": 41619899, |
| "9": 24 |
| }, |
| "symbols": [ |
| "H", |
| "B", |
| "C", |
| "N", |
| "O", |
| "F", |
| "P", |
| "S", |
| "I" |
| ] |
| }, |
| "exact": { |
| "_overall_resolved_ratio": 0.9062371890833042, |
| "chain_fraction_with_hydrogens": 0.06430930639207305, |
| "cluster_size_max": 693, |
| "cluster_size_min": 1, |
| "element_counts": { |
| "B": 60, |
| "C": 110468344, |
| "F": 66, |
| "H": 6526316, |
| "I": 4, |
| "N": 45255247, |
| "O": 80363160, |
| "P": 11582022, |
| "S": 1250 |
| }, |
| "element_set": [ |
| "H", |
| "B", |
| "C", |
| "N", |
| "O", |
| "F", |
| "P", |
| "S", |
| "I" |
| ], |
| "hydrogen_fraction_of_atoms": 0.025674298410494442, |
| "n_atoms_total": 254196469, |
| "n_chains_in_clusters_gt1": 14489, |
| "n_chains_with_hydrogens": 993, |
| "n_clusters": 2199, |
| "n_component_0_chains": 1378, |
| "n_components": 142, |
| "n_hydrogen_atoms": 6526316, |
| "n_singleton_clusters": 952, |
| "n_structures": 15441, |
| "note": "every figure under \"exact\" is computed from the FULL collated tensors (ptr.diff(), bincount(z)), not from the sample. The sampled quantities elsewhere in this file carry their own n_samples. label_key is \"resolution\" (angstrom) because RNA3DB has no y.", |
| "splits": { |
| "test": { |
| "atoms_max": 16160, |
| "atoms_mean": 1567.3758793969848, |
| "atoms_median": 1052.0, |
| "atoms_min": 32, |
| "element_counts": { |
| "B": 12, |
| "C": 1348177, |
| "F": 61, |
| "H": 102647, |
| "I": 4, |
| "N": 541051, |
| "O": 985114, |
| "P": 142003, |
| "S": 9 |
| }, |
| "n_atoms_total": 3119078, |
| "n_chains_with_hydrogens": 203, |
| "n_chains_with_unresolved_residues": 1227, |
| "n_clusters": 660, |
| "n_components": 51, |
| "n_hydrogen_atoms": 102647, |
| "n_no_rfam_hit": 1365, |
| "n_structures": 1990, |
| "resolution_max": 9.0, |
| "resolution_min": 1.0499999523162842, |
| "resolved_ratio": 0.7287988037199393, |
| "resolved_residues_total": 142314, |
| "seq_length_max": 1824, |
| "seq_length_mean": 98.12663316582915, |
| "seq_length_min": 32, |
| "seq_residues_total": 195272 |
| }, |
| "train": { |
| "atoms_max": 119751, |
| "atoms_mean": 18666.076202512824, |
| "atoms_median": 2579.0, |
| "atoms_min": 29, |
| "element_counts": { |
| "B": 48, |
| "C": 109120167, |
| "F": 5, |
| "H": 6423669, |
| "N": 44714196, |
| "O": 79378046, |
| "P": 11440019, |
| "S": 1241 |
| }, |
| "n_atoms_total": 251077391, |
| "n_chains_with_hydrogens": 790, |
| "n_chains_with_unresolved_residues": 7592, |
| "n_clusters": 1539, |
| "n_components": 91, |
| "n_hydrogen_atoms": 6423669, |
| "n_no_rfam_hit": 58, |
| "n_structures": 13451, |
| "resolution_max": 9.0, |
| "resolution_min": 1.309999942779541, |
| "resolved_ratio": 0.9089889080673468, |
| "resolved_residues_total": 11445692, |
| "seq_length_max": 19000, |
| "seq_length_mean": 936.114340941194, |
| "seq_length_min": 32, |
| "seq_residues_total": 12591674 |
| } |
| }, |
| "structure_method_counts": { |
| "electron microscopy": 9625, |
| "electron microscopy,solution nmr": 2, |
| "x-ray diffraction": 5814 |
| } |
| }, |
| "label_resolution": { |
| "max": 9.0, |
| "mean": 3.3148551670610904, |
| "min": 1.0499999523162842 |
| }, |
| "n_total": 15441, |
| "sample_size": 8000 |
| } |
