| { |
| "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" |
| ] |
| } |
|
|
