| { |
| "source": "LiteFold/SwissSidechain", |
| "entry_rows": 459, |
| "splits": { |
| "train": 400, |
| "test": 59 |
| }, |
| "split_strategy": "deterministic sha256(entry_id) % 10; bucket 0 is test, buckets 1-9 are train", |
| "stereochemistry_counts": { |
| "L": 230, |
| "D": 229 |
| }, |
| "entries_with_pdb": 459, |
| "entries_with_mol2": 459, |
| "entries_with_top": 437, |
| "entries_with_rtp": 437, |
| "entries_with_hdb": 437, |
| "entries_with_bundle": 459, |
| "entries_with_bbdep_rotamers": 454, |
| "entries_with_bbind_rotamers": 453, |
| "total_bbdep_rotamer_rows": 15256136, |
| "total_bbind_rotamer_rows": 11144, |
| "archive_manifest_rows": 12, |
| "rotamer_library_count_rows": 907, |
| "columns": [ |
| "entry_id", |
| "residue_code", |
| "stereochemistry", |
| "smiles", |
| "smiles_reference_file", |
| "source_smi_path", |
| "source_pdb_path", |
| "source_mol2_path", |
| "source_top_path", |
| "source_rtp_path", |
| "source_hdb_path", |
| "has_smi", |
| "has_pdb", |
| "has_mol2", |
| "has_top", |
| "has_rtp", |
| "has_hdb", |
| "has_bundle", |
| "has_png", |
| "has_bundle_bbdep_lib", |
| "has_bundle_bbind_lib", |
| "bundle_file_extensions", |
| "pdb_residue_names", |
| "pdb_atom_names", |
| "pdb_elements", |
| "pdb_atom_count", |
| "pdb_heavy_atom_count", |
| "pdb_hydrogen_atom_count", |
| "mol2_molecule_name", |
| "mol2_molecule_type", |
| "mol2_charge_type", |
| "mol2_atom_names", |
| "mol2_atom_types", |
| "mol2_atom_charges", |
| "mol2_atom_count", |
| "mol2_bond_count", |
| "mol2_total_partial_charge", |
| "charmm_residue_name", |
| "charmm_residue_charge", |
| "charmm_residue_comment", |
| "charmm_atom_names", |
| "charmm_atom_types", |
| "charmm_atom_charges", |
| "charmm_atom_count", |
| "charmm_bond_count", |
| "gromacs_residue_name", |
| "gromacs_residue_comment", |
| "gromacs_atom_names", |
| "gromacs_atom_types", |
| "gromacs_atom_charges", |
| "gromacs_atom_count", |
| "gromacs_bond_count", |
| "gromacs_improper_count", |
| "hdb_rule_count", |
| "hdb_declared_rule_count", |
| "bbind_rotamer_rows", |
| "bbdep_rotamer_rows", |
| "split_bucket" |
| ], |
| "source_files_used": [ |
| "D_MOL2.zip", |
| "D_PDB.zip", |
| "D_SMI.zip", |
| "D_bbdep_Gfeller.lib.zip", |
| "D_bbind_Gfeller.lib.zip", |
| "D_residues.zip", |
| "D_rtp.zip", |
| "D_top.zip", |
| "L_MOL2.zip", |
| "L_PDB.zip", |
| "L_SMI.zip", |
| "L_bbdep_Gfeller.lib.zip", |
| "L_bbind_Gfeller.lib.zip", |
| "L_rtp.zip", |
| "L_sidechain.zip", |
| "L_top.zip" |
| ] |
| } |
|
|
