{
  "source": "LiteFold/CycPepMPDB",
  "mode": "cycpeptmpdb",
  "source_table_rows": 2,
  "entry_rows": 8851,
  "raw_field_count": 265,
  "splits": {
    "train": 7983,
    "test": 868
  },
  "split_strategy": "deterministic sha256(record_id) % 10; bucket 0 is test, buckets 1-9 are train",
  "table_group_counts": {
    "cycpeptmpdb": 2
  },
  "columns": [
    "record_id",
    "dataset_id",
    "source_file",
    "source_table",
    "source_row_index",
    "table_group",
    "task_name",
    "subtask_name",
    "entity_type",
    "assay_name",
    "sequence",
    "sequence_length",
    "mutation",
    "target",
    "score_value",
    "label",
    "split_bucket",
    "bcut2d_chghi",
    "bcut2d_chglo",
    "bcut2d_logphi",
    "bcut2d_logplow",
    "bcut2d_mrhi",
    "bcut2d_mrlow",
    "bcut2d_mwhi",
    "bcut2d_mwlow",
    "balabanj",
    "bertzct",
    "chcl3_3dpsa",
    "cxsmiles",
    "caco2",
    "chi0",
    "chi0n",
    "chi0v",
    "chi1",
    "chi1n",
    "chi1v",
    "chi2n",
    "chi2v",
    "chi3n",
    "chi3v",
    "chi4n",
    "chi4v",
    "compound_name",
    "detection_limit_1",
    "detection_limit_2",
    "epsa",
    "estate_vsa1",
    "estate_vsa10",
    "estate_vsa11",
    "estate_vsa2",
    "estate_vsa3",
    "estate_vsa4",
    "estate_vsa5",
    "estate_vsa6",
    "estate_vsa7",
    "estate_vsa8",
    "estate_vsa9",
    "exactmolwt",
    "fpdensitymorgan1",
    "fpdensitymorgan2",
    "fpdensitymorgan3",
    "fractioncsp3",
    "h2o_3dpsa",
    "helm",
    "helm_url",
    "hallkieralpha",
    "heavyatomcount",
    "heavyatommolwt",
    "id",
    "iupac_condensed",
    "iupac_name",
    "ipc",
    "kappa1",
    "kappa2",
    "kappa3",
    "labuteasa",
    "mdck",
    "maxabsestateindex",
    "maxabspartialcharge",
    "maxestateindex",
    "maxpartialcharge",
    "minabsestateindex",
    "minabspartialcharge",
    "minestateindex",
    "minpartialcharge",
    "mollogp",
    "molmr",
    "molwt",
    "molecule_shape",
    "monomer_length",
    "monomer_length_in_main_chain",
    "monomer_type",
    "nhohcount",
    "nocount",
    "null",
    "natural_analog",
    "numaliphaticcarbocycles",
    "numaliphaticheterocycles",
    "numaliphaticrings",
    "numaromaticcarbocycles",
    "numaromaticheterocycles",
    "numaromaticrings",
    "numhacceptors",
    "numhdonors",
    "numheteroatoms",
    "numradicalelectrons",
    "numrotatablebonds",
    "numsaturatedcarbocycles",
    "numsaturatedheterocycles",
    "numsaturatedrings",
    "numvalenceelectrons",
    "original_name_in_source_literature",
    "pampa",
    "pc1",
    "pc2",
    "peoe_vsa1",
    "peoe_vsa10",
    "peoe_vsa11",
    "peoe_vsa12",
    "peoe_vsa13",
    "peoe_vsa14",
    "peoe_vsa2",
    "peoe_vsa3",
    "peoe_vsa4",
    "peoe_vsa5",
    "peoe_vsa6",
    "peoe_vsa7",
    "peoe_vsa8",
    "peoe_vsa9",
    "psa",
    "permeability",
    "polymer_type",
    "pubchem_cid",
    "r1",
    "r2",
    "r3",
    "rrck",
    "r_caco2",
    "r_mdck",
    "r_pamap",
    "r_rrck",
    "ringcount",
    "smiles",
    "smr_vsa1",
    "smr_vsa10",
    "smr_vsa2",
    "smr_vsa3",
    "smr_vsa4",
    "smr_vsa5",
    "smr_vsa6",
    "smr_vsa7",
    "smr_vsa8",
    "smr_vsa9",
    "same_peptides_assay",
    "same_peptides_id",
    "same_peptides_permeability",
    "same_peptides_source",
    "raw_sequence",
    "sequence_logp",
    "sequence_tpsa",
    "slogp_vsa1",
    "slogp_vsa10",
    "slogp_vsa11",
    "slogp_vsa12",
    "slogp_vsa2",
    "slogp_vsa3",
    "slogp_vsa4",
    "slogp_vsa5",
    "slogp_vsa6",
    "slogp_vsa7",
    "slogp_vsa8",
    "slogp_vsa9",
    "source",
    "structurally_unique_id",
    "symbol",
    "tpsa",
    "t_pampa",
    "vsa_estate1",
    "vsa_estate10",
    "vsa_estate2",
    "vsa_estate3",
    "vsa_estate4",
    "vsa_estate5",
    "vsa_estate6",
    "vsa_estate7",
    "vsa_estate8",
    "vsa_estate9",
    "version",
    "year",
    "x_3dpsa",
    "capped_smiles",
    "contain_id",
    "contain_count",
    "contain_pepnum",
    "contain_perme",
    "fr_al_coo",
    "fr_al_oh",
    "fr_al_oh_notert",
    "fr_arn",
    "fr_ar_coo",
    "fr_ar_n",
    "fr_ar_nh",
    "fr_ar_oh",
    "fr_coo",
    "fr_coo2",
    "fr_c_o",
    "fr_c_o_nocoo",
    "fr_c_s",
    "fr_hoccn",
    "fr_imine",
    "fr_nh0",
    "fr_nh1",
    "fr_nh2",
    "fr_n_o",
    "fr_ndealkylation1",
    "fr_ndealkylation2",
    "fr_nhpyrrole",
    "fr_sh",
    "fr_aldehyde",
    "fr_alkyl_carbamate",
    "fr_alkyl_halide",
    "fr_allylic_oxid",
    "fr_amide",
    "fr_amidine",
    "fr_aniline",
    "fr_aryl_methyl",
    "fr_azide",
    "fr_azo",
    "fr_barbitur",
    "fr_benzene",
    "fr_benzodiazepine",
    "fr_bicyclic",
    "fr_diazo",
    "fr_dihydropyridine",
    "fr_epoxide",
    "fr_ester",
    "fr_ether",
    "fr_furan",
    "fr_guanido",
    "fr_halogen",
    "fr_hdrzine",
    "fr_hdrzone",
    "fr_imidazole",
    "fr_imide",
    "fr_isocyan",
    "fr_isothiocyan",
    "fr_ketone",
    "fr_ketone_topliss",
    "fr_lactam",
    "fr_lactone",
    "fr_methoxy",
    "fr_morpholine",
    "fr_nitrile",
    "fr_nitro",
    "fr_nitro_arom",
    "fr_nitro_arom_nonortho",
    "fr_nitroso",
    "fr_oxazole",
    "fr_oxime",
    "fr_para_hydroxylation",
    "fr_phenol",
    "fr_phenol_noorthohbond",
    "fr_phos_acid",
    "fr_phos_ester",
    "fr_piperdine",
    "fr_piperzine",
    "fr_priamide",
    "fr_prisulfonamd",
    "fr_pyridine",
    "fr_quatn",
    "fr_sulfide",
    "fr_sulfonamd",
    "fr_sulfone",
    "fr_term_acetylene",
    "fr_tetrazole",
    "fr_thiazole",
    "fr_thiocyan",
    "fr_thiophene",
    "fr_unbrch_alkane",
    "fr_urea",
    "qed",
    "replaced_smiles"
  ],
  "metadata_tables": [
    "metadata/source_tables.parquet",
    "metadata/column_mapping.parquet"
  ]
}