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