The dataset viewer is not available for this split.
Error code: StreamingRowsError
Exception: CastError
Message: Couldn't cast
name: string
file: string
dtype: string
dim: int64
radius: int64
packed_bits: bool
packed_dim: null
n_ligands: int64
model_id: string
pooling: string
ligands_per_second: double
n_jobs: int64
elapsed_seconds: double
failed_smiles: int64
failed_smiles_fraction: double
fingerprint_type: string
to
{'name': Value('string'), 'file': Value('string'), 'dtype': Value('string'), 'dim': Value('int64'), 'packed_bits': Value('bool'), 'packed_dim': Value('int64'), 'n_ligands': Value('int64'), 'n_jobs': Value('int64'), 'elapsed_seconds': Value('float64'), 'ligands_per_second': Value('float64'), 'failed_smiles': Value('int64'), 'failed_smiles_fraction': Value('float64'), 'fingerprint_type': Value('string'), 'radius': Value('int64')}
because column names don't match
Traceback: Traceback (most recent call last):
File "/src/services/worker/src/worker/utils.py", line 147, in get_rows_or_raise
return get_rows(
dataset=dataset,
...<4 lines>...
column_names=column_names,
)
File "/src/libs/libcommon/src/libcommon/utils.py", line 272, in decorator
return func(*args, **kwargs)
File "/src/services/worker/src/worker/utils.py", line 127, in get_rows
rows_plus_one = list(itertools.islice(safe_iter(ds, dataset=dataset), rows_max_number + 1))
File "/src/services/worker/src/worker/utils.py", line 483, in safe_iter
yield from ds.decode(False) if ds.features else ds
File "/usr/local/lib/python3.14/site-packages/datasets/iterable_dataset.py", line 2951, in __iter__
for key, example in ex_iterable:
^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/iterable_dataset.py", line 2461, in __iter__
for key, pa_table in self._iter_arrow():
~~~~~~~~~~~~~~~~^^
File "/usr/local/lib/python3.14/site-packages/datasets/iterable_dataset.py", line 2486, in _iter_arrow
for key, pa_table in self.ex_iterable._iter_arrow():
~~~~~~~~~~~~~~~~~~~~~~~~~~~~^^
File "/usr/local/lib/python3.14/site-packages/datasets/iterable_dataset.py", line 547, in _iter_arrow
for key, pa_table in iterator:
^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/iterable_dataset.py", line 430, in _iter_arrow
for key, pa_table in self.generate_tables_fn(**gen_kwags):
~~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/packaged_modules/json/json.py", line 343, in _generate_tables
self._cast_table(pa_table, json_field_paths=json_field_paths),
~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/packaged_modules/json/json.py", line 132, in _cast_table
pa_table = table_cast(pa_table, self.info.features.arrow_schema)
File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2378, in table_cast
return cast_table_to_schema(table, schema)
File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2306, in cast_table_to_schema
raise CastError(
...<3 lines>...
)
datasets.table.CastError: Couldn't cast
name: string
file: string
dtype: string
dim: int64
radius: int64
packed_bits: bool
packed_dim: null
n_ligands: int64
model_id: string
pooling: string
ligands_per_second: double
n_jobs: int64
elapsed_seconds: double
failed_smiles: int64
failed_smiles_fraction: double
fingerprint_type: string
to
{'name': Value('string'), 'file': Value('string'), 'dtype': Value('string'), 'dim': Value('int64'), 'packed_bits': Value('bool'), 'packed_dim': Value('int64'), 'n_ligands': Value('int64'), 'n_jobs': Value('int64'), 'elapsed_seconds': Value('float64'), 'ligands_per_second': Value('float64'), 'failed_smiles': Value('int64'), 'failed_smiles_fraction': Value('float64'), 'fingerprint_type': Value('string'), 'radius': Value('int64')}
because column names don't matchNeed help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
LigQ2 evaluation resources
Exact historical input files for the LigQ2 publication-result evaluations. This dataset is independent of the operational LigQ2 databases and does not replace them. The 20 frozen inputs occupy 2,267,375,884 bytes.
Contents
frozen/ contains the merged binding and SMILES tables, the original target
mapping, protein sequences and BLAST rankings, and the historical PDB/ChEMBL
compound store with seven precomputed molecular representations: ECFP4,
FCFP4, RDKit Path, MACCS, Atom Pair, Topological Torsion and ChemBERTa.
Every input's size and SHA-256 are recorded in resource_lock.json.
Do not change row order, rebuild embeddings, or replace these files with current
database snapshots when attempting an exact historical reproduction.
The separate 61-target, five-partition benchmark is available from
LigQ_2_benchmark.
The required benchmark revision is f566b163e4d0ab02f9d02ba4f9183561c32f4346;
its 1,223 required files are also individually locked in the inventory.
Execution random states are 42, 10, 27, 3 and 8.
Reproduction
The independent reproduce_evaluations/ package belongs to the
LigQ2 source repository.
Consult its README for the two historically pinned environments and commands.
Always download this dataset at the full immutable commit recorded in the
package's artifact_lock.json, not at main.
The package reproduces main result Figures 2–3, supplementary Figures S1–S8 and three seven-category appendix panels. Computational performance and table-only experiments are not included. Plotting archived summaries is distinct from recalculating the molecular evaluations; a full run must pass the package's scientific and image regression checks before exact independent reproduction can be claimed.
Provenance and licensing
These are derived public-resource inputs from PDB, ChEMBL and UniProt, with ChemBERTa representations based on seyonec/ChemBERTa-zinc-base-v1. The historical embedding metadata does not identify a model commit; the published embedding array and its SHA-256 preserve the actual evaluated input. Underlying records remain subject to their upstream licenses and attribution requirements. The LigQ2 source-code license does not replace those data licenses. Consult the respective providers for reuse terms and cite LigQ2 and the underlying databases/model in derivative work.
No manuscript documents, workstation paths, credentials or operational caches are included in this dataset.
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