Dataset Viewer
The dataset viewer is not available for this subset.
Cannot get the split names for the config 'default' of the dataset.
Exception: SplitsNotFoundError
Message: The split names could not be parsed from the dataset config.
Traceback: Traceback (most recent call last):
File "/usr/local/lib/python3.12/site-packages/datasets/inspect.py", line 286, in get_dataset_config_info
for split_generator in builder._split_generators(
^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/packaged_modules/webdataset/webdataset.py", line 87, in _split_generators
pa.Table.from_pylist(cast_to_python_objects([example], only_1d_for_numpy=True))
File "pyarrow/table.pxi", line 2049, in pyarrow.lib._Tabular.from_pylist
File "pyarrow/table.pxi", line 6452, in pyarrow.lib._from_pylist
File "pyarrow/table.pxi", line 4895, in pyarrow.lib.Table.from_arrays
File "pyarrow/table.pxi", line 1611, in pyarrow.lib._sanitize_arrays
File "pyarrow/table.pxi", line 1592, in pyarrow.lib._schema_from_arrays
File "pyarrow/array.pxi", line 375, in pyarrow.lib.array
File "pyarrow/array.pxi", line 46, in pyarrow.lib._sequence_to_array
File "pyarrow/error.pxi", line 155, in pyarrow.lib.pyarrow_internal_check_status
File "pyarrow/error.pxi", line 92, in pyarrow.lib.check_status
pyarrow.lib.ArrowCapacityError: array cannot contain more than 2147483646 bytes, have 9746078962
The above exception was the direct cause of the following exception:
Traceback (most recent call last):
File "/src/services/worker/src/worker/job_runners/config/split_names.py", line 65, in compute_split_names_from_streaming_response
for split in get_dataset_split_names(
^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/inspect.py", line 340, in get_dataset_split_names
info = get_dataset_config_info(
^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/inspect.py", line 291, in get_dataset_config_info
raise SplitsNotFoundError("The split names could not be parsed from the dataset config.") from err
datasets.inspect.SplitsNotFoundError: The split names could not be parsed from the dataset config.Need help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
Molecules
This repository stores downloaded 3D molecular datasets collected into one gated Hugging Face dataset repo.
Included datasets
geom_drugs: GEOM-Drugs (~7GB including QM9, ~304K). Status:uploaded. Uploaded:yes. Cleaned locally:yes, staged size 39.8 GB.geom_qm9: GEOM-QM9 (included in GEOM, ~130K). Status:uploaded. Uploaded:yes. Cleaned locally:yes, staged size 148.0 B.spice: SPICE v2 (~7GB, ~19K molecules / 1.1M conformers). Status:uploaded. Uploaded:yes. Cleaned locally:yes, staged size 34.9 GB.molecule3d: Molecule3D (~15GB, ~3.9M). Status:uploaded. Uploaded:yes. Cleaned locally:yes, staged size 1.9 GB.pcqm4mv2: PCQM4Mv2 (~17GB SDF, ~3.8M). Status:uploaded. Uploaded:yes. Cleaned locally:yes, staged size 1.5 GB.zinc3d: ZINC20 3D Conformers (SDF) (~50-200GB depending on tranche selection, hundreds of millions). Status:uploaded. Uploaded:yes. Cleaned locally:yes, staged size 463.4 GB.pubchem3d: PubChem 3D Conformer (hundreds of GB, ~100M+). Status:uploaded. Uploaded:yes. Cleaned locally:yes, staged size 165.4 GB.
Layout
Each dataset is stored under its own top-level folder in this repo.
Notes
pubchem3dis very large. The downloader defaults to a limited subset unless--pubchem3d-fullis used.zinc3dcan also become very large depending on tranche selection.geom_qm9reuses the GEOM archive downloaded forgeom_drugs.
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