File size: 2,437 Bytes
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"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"
]
}
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