{
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  "base_seen_lmdb": "/scratch/shai/data_20m_selfies_original_cartesian_shards/selfies_seen.lmdb",
  "conformers_per_molecule": 10,
  "coordinate_contract": "coordinates[:, i, :] matches atom i after SELFIES decode and RDKit parse",
  "coordinate_space": "original RDKit Cartesian coordinates; atom-axis permutation only",
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  "duplicate_selfies_in_base_rejected": 23,
  "duplicate_selfies_in_shard_rejected": 68,
  "elapsed_seconds": 84522.61968636513,
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  "local_registry_unique": 20000000,
  "molecular_property_contract": {
    "calculated_from": "canonical heavy-atom molecule represented by smi; standard implicit hydrogens are included by RDKit",
    "molecular_weight_kind": "average molecular weight, not exact isotope mass",
    "rdkit_version": "2025.03.6",
    "sa_score_implementation": "RDKit Contrib SA_Score/sascorer.py"
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  "partition_rejected": 79990241,
  "raw_slices": [
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  "record_format": {
    "atoms": "heavy-atom symbols in decoded SELFIES atom order",
    "coordinates": "float32 ndarray, shape (10, n_heavy, 3)",
    "mol_log_p": "float; RDKit Crippen.MolLogP",
    "molecular_weight": "float; RDKit Descriptors.MolWt",
    "qed": "float; RDKit QED.qed",
    "sa_score": "float; RDKit Contrib SA_Score; 1 is easiest and 10 is hardest",
    "smi": "SELFIES encoding of canonical isomeric heavy-atom SMILES",
    "tpsa": "float; RDKit rdMolDescriptors.CalcTPSA"
  },
  "skipped_by_reason": {
    "coordinates_shape": 77717,
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  "source_file_error_samples": [],
  "source_file_errors": {},
  "source_processed": {
    "raw_zinc": 100068096
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  "source_written": {
    "raw_zinc": 20000000
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  "split": "all accepted records assigned to train",
  "started_at_epoch": 1787025901.3424318,
  "total_examples": 20000000,
  "train_examples": 20000000,
  "val_examples": 0,
  "validation": {
    "selfies_roundtrip_every": 10000,
    "smoke_test": false
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}