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"name": "chembl36_selfies",
"dataset_name": "lukaskim/ChEMBL-36",
"dataset_config": "molecules",
"source_split": "train",
"representation": "SELFIES",
"smiles_column": "canonical_smiles",
"selfies_column": "selfies",
"canonical_smiles_column": "smiles_canonical_clean",
"config": {
"dataset_name": "lukaskim/ChEMBL-36",
"dataset_config": "molecules",
"split": "train",
"smiles_column": "canonical_smiles",
"output_dir": "data/pretrain/chembl36_selfies",
"seed": 13,
"valid_fraction": 0.01,
"test_fraction": 0.0,
"max_rows": null,
"dedupe_column": "standard_inchi_key",
"min_heavy_atoms": 3,
"max_heavy_atoms": 100,
"max_mw": 1000.0
},
"source_row_count": 2854815,
"preparation_stats": {
"input_rows": 2854815,
"dedupe_column": "standard_inchi_key",
"rows_after_dedupe": 2854815,
"rows_valid_after_conversion": 2854762,
"rows_after_filters": 2414542,
"dropped_invalid_or_filtered": 440273,
"sanitize_error_counts": {
"failed_basic_filters": 440220,
"rdkit_parse_failed": 15,
"selfies_failed:EncoderError": 38,
"valid": 2414542
}
},
"row_counts": {
"prepared_total": 2414542,
"train": 2390314,
"valid": 24228
},
"columns": [
"chembl_id",
"canonical_smiles",
"standard_inchi",
"standard_inchi_key",
"molecule_type",
"max_phase",
"first_approval",
"oral",
"prodrug",
"natural_product",
"black_box_warning",
"withdrawn_flag",
"therapeutic_flag",
"mw_freebase",
"alogp",
"hba",
"hbd",
"psa",
"rtb",
"aromatic_rings",
"heavy_atoms",
"qed_weighted",
"num_ro5_violations",
"smiles_canonical_clean",
"selfies",
"is_valid",
"sanitize_error",
"split_key"
],
"split_overlap": {
"train_valid": {
"n_overlap": 1,
"examples": [
"CC(C)(NS(=O)(=O)c1ccccc1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2"
]
}
},
"split_policy": {
"method": "deterministic_hash",
"key_column": "split_key",
"seed": 13,
"valid_fraction": 0.01,
"test_fraction": 0.0,
"has_test": false
},
"versions": {
"datasets": "4.8.5",
"rdkit": "2026.03.1",
"selfies": "2.1.1",
"pandas": "3.0.3",
"pyarrow": "24.0.0"
},
"created_at_utc": "2026-05-15T11:54:13.343104+00:00",
"creation_command": "python -m modernmolbert.data.prepare_chembl36_selfies"
}
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