| { |
| "source": "LiteFold/PDB-CCD", |
| "component_rows": 50054, |
| "splits": { |
| "train": 45045, |
| "test": 5009 |
| }, |
| "split_strategy": "deterministic sha256(component_id) % 10; bucket 0 is test, buckets 1-9 are train", |
| "release_status_counts": { |
| "REL": 49292, |
| "OBS": 762 |
| }, |
| "component_type_counts": { |
| "NON-POLYMER": 26117, |
| "non-polymer": 19493, |
| "L-PEPTIDE LINKING": 923, |
| "L-peptide linking": 580, |
| "peptide-like": 556, |
| "D-saccharide": 405, |
| "DNA LINKING": 325, |
| "RNA LINKING": 223, |
| "D-saccharide, alpha linking": 203, |
| "D-saccharide, beta linking": 173, |
| "saccharide": 137, |
| "DNA linking": 134, |
| "RNA linking": 129, |
| "D-PEPTIDE LINKING": 96, |
| "D-peptide linking": 68, |
| "L-saccharide, alpha linking": 63, |
| "peptide linking": 62, |
| "L-saccharide": 60, |
| "SACCHARIDE": 51, |
| "PEPTIDE-LIKE": 48, |
| "PEPTIDE LINKING": 44, |
| "D-SACCHARIDE": 43, |
| "L-saccharide, beta linking": 35, |
| "L-peptide NH3 amino terminus": 25, |
| "L-peptide COOH carboxy terminus": 13, |
| "L-SACCHARIDE": 8, |
| "RNA OH 3 prime terminus": 5, |
| "L-RNA LINKING": 5, |
| "L-DNA LINKING": 4, |
| "D-beta-peptide, C-gamma linking": 3, |
| "DNA OH 3 prime terminus": 3, |
| "L-beta-peptide, C-gamma linking": 3, |
| "RNA OH 5 prime terminus": 2, |
| "L-gamma-peptide, C-delta linking": 2, |
| "L-RNA linking": 2, |
| "L-PEPTIDE COOH CARBOXY TERMINUS": 2, |
| "DNA OH 5 prime terminus": 2, |
| "D-gamma-peptide, C-delta linking": 1, |
| "D-PEPTIDE NH3 AMINO TERMINUS": 1, |
| "Peptide-like": 1, |
| "L-DNA linking": 1, |
| "D-peptide COOH carboxy terminus": 1, |
| "DNA OH 3 PRIME TERMINUS": 1, |
| "D-peptide NH3 amino terminus": 1 |
| }, |
| "pdbx_type_counts": { |
| "HETAIN": 45506, |
| "ATOMP": 1831, |
| "ATOMS": 1182, |
| "ATOMN": 820, |
| "missing": 256, |
| "HETAD": 247, |
| "HETAI": 135, |
| "HETIC": 38, |
| "HETAC": 32, |
| "HETAS": 5, |
| "hetain": 2 |
| }, |
| "max_modified_date": "2026-04-24", |
| "components_with_atoms": 49947, |
| "components_with_bonds": 49921, |
| "components_with_descriptors": 50052, |
| "components_with_identifiers": 37058, |
| "components_with_pcm": 613, |
| "top_elements": { |
| "H": 1082721, |
| "C": 898683, |
| "O": 199913, |
| "N": 152744, |
| "F": 17030, |
| "S": 15656, |
| "CL": 8840, |
| "P": 7757, |
| "BR": 1827, |
| "B": 983, |
| "FE": 445, |
| "I": 427, |
| "W": 426, |
| "MO": 205, |
| "V": 195, |
| "RU": 156, |
| "SE": 154, |
| "CO": 78, |
| "SI": 63, |
| "CU": 63, |
| "PT": 58, |
| "MG": 41, |
| "NI": 40, |
| "RH": 38, |
| "MN": 36, |
| "AS": 32, |
| "IR": 28, |
| "D": 23, |
| "HG": 22, |
| "ZN": 20 |
| }, |
| "descriptor_type_counts": { |
| "SMILES": 134251, |
| "SMILES_CANONICAL": 100067, |
| "InChI": 50046, |
| "InChIKey": 50045, |
| "INCHI": 4 |
| }, |
| "identifier_type_counts": { |
| "SYSTEMATIC NAME": 70318, |
| "IUPAC CARBOHYDRATE SYMBOL": 301, |
| "CONDENSED IUPAC CARBOHYDRATE SYMBOL": 173, |
| "COMMON NAME": 169, |
| "SNFG CARBOHYDRATE SYMBOL": 122 |
| }, |
| "columns": [ |
| "component_id", |
| "name", |
| "component_type", |
| "pdbx_type", |
| "formula", |
| "formula_weight", |
| "formal_charge", |
| "mon_nstd_parent_comp_id", |
| "one_letter_code", |
| "three_letter_code", |
| "pdbx_synonyms", |
| "synonym_names", |
| "synonym_provenances", |
| "synonym_types", |
| "initial_date", |
| "modified_date", |
| "release_status", |
| "ambiguous_flag", |
| "replaced_by", |
| "replaces", |
| "model_coordinates_missing_flag", |
| "ideal_coordinates_missing_flag", |
| "model_coordinates_db_code", |
| "processing_site", |
| "atom_ids", |
| "atom_alt_ids", |
| "atom_elements", |
| "atom_charges", |
| "atom_aromatic_flags", |
| "atom_leaving_flags", |
| "atom_stereo_configs", |
| "atom_count", |
| "heavy_atom_count", |
| "hydrogen_atom_count", |
| "bond_atom_id_1", |
| "bond_atom_id_2", |
| "bond_orders", |
| "bond_aromatic_flags", |
| "bond_stereo_configs", |
| "bond_count", |
| "descriptor_types", |
| "descriptor_programs", |
| "descriptor_program_versions", |
| "descriptors", |
| "canonical_smiles", |
| "smiles", |
| "inchi", |
| "inchikey", |
| "identifier_types", |
| "identifier_programs", |
| "identifier_program_versions", |
| "identifiers", |
| "systematic_names", |
| "audit_actions", |
| "audit_dates", |
| "audit_processing_sites", |
| "related_component_ids", |
| "related_relationship_types", |
| "pcm_ids", |
| "pcm_modified_residue_ids", |
| "pcm_types", |
| "pcm_categories", |
| "pcm_positions", |
| "feature_types", |
| "feature_values", |
| "split_bucket" |
| ], |
| "source_files_used": [ |
| "components.cif.gz" |
| ] |
| } |
|
|
