ligands/valid_metadata.json

{
  "conformers_per_molecule": 10,
  "content_sha256": "945947c569420d35bfeee9c460370a2b316053d2c41e44d90812de1c4b995d2c",
  "coordinate_space": "original RDKit Cartesian coordinates; atom-axis permutation only",
  "disjoint_from_training": true,
  "elapsed_seconds": 102.98119640350342,
  "explicit_hydrogens": false,
  "lmdb_bytes": 43323392,
  "normalization_skipped_by_reason": {},
  "property_keys": [
    "qed",
    "sa_score",
    "molecular_weight",
    "mol_log_p",
    "tpsa"
  ],
  "record_keys": [
    "atoms",
    "coordinates",
    "mol_log_p",
    "molecular_weight",
    "qed",
    "sa_score",
    "smi",
    "tpsa"
  ],
  "records": 10000,
  "sample_duplicate_rejected": 0,
  "source_file_errors": {},
  "source_raw_slice": 6,
  "source_records_processed": 10112,
  "training_overlap_rejected": 0,
  "training_records_checked": 100000000,
  "training_registry_files_checked": [
    "/scratch/shai/data_20m_selfies_original_cartesian_shards/selfies_seen.lmdb",
    "/scratch/shai/data_20m_selfies_original_cartesian_shards/shard_1/selfies_seen.lmdb",
    "/scratch/shai/data_20m_selfies_original_cartesian_shards/shard_2/selfies_seen.lmdb",
    "/scratch/shai/data_20m_selfies_original_cartesian_shards/shard_3/selfies_seen.lmdb",
    "/scratch/shai/data_20m_selfies_original_cartesian_shards/shard_4/selfies_seen.lmdb",
    "/scratch/shai/data_20m_selfies_original_cartesian_shards/shard_5/selfies_seen.lmdb"
  ],
  "unique_selfies": 10000,
  "validation": {
    "all_coordinates_finite_float32_checked": true,
    "all_properties_finite_checked": true,
    "all_records_schema_checked": true,
    "all_selfies_training_disjoint_checked": true,
    "all_selfies_unique_checked": true
  }
}