{
  "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"
  ]
}