Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 206 items • Updated
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/python3.14/site-packages/datasets/packaged_modules/json/json.py", line 290, in _generate_tables
pa_table = paj.read_json(
io.BytesIO(batch), read_options=paj.ReadOptions(block_size=block_size)
)
File "pyarrow/_json.pyx", line 364, in pyarrow._json.read_json
File "pyarrow/error.pxi", line 155, in pyarrow.lib.pyarrow_internal_check_status
return check_status(status)
File "pyarrow/error.pxi", line 92, in pyarrow.lib.check_status
raise convert_status(status)
pyarrow.lib.ArrowInvalid: JSON parse error: Column() changed from object to number in row 0
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/usr/local/lib/python3.14/site-packages/datasets/inspect.py", line 286, in get_dataset_config_info
for split_generator in builder._split_generators(
~~~~~~~~~~~~~~~~~~~~~~~~~^
StreamingDownloadManager(base_path=builder.base_path, download_config=download_config)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
)
^
File "/usr/local/lib/python3.14/site-packages/datasets/packaged_modules/json/json.py", line 101, in _split_generators
pa_table = next(iter(self._generate_tables(**splits[0].gen_kwargs, allow_full_read=False)))[1]
~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/packaged_modules/json/json.py", line 304, in _generate_tables
batch = json_encode_fields_in_json_lines(original_batch, json_field_paths)
File "/usr/local/lib/python3.14/site-packages/datasets/utils/json.py", line 111, in json_encode_fields_in_json_lines
examples = [ujson_loads(line) for line in original_batch.splitlines()]
~~~~~~~~~~~^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/utils/json.py", line 20, in ujson_loads
return pd.io.json.ujson_loads(*args, **kwargs)
~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^
ValueError: Expected object or value
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 68, in compute_split_names_from_streaming_response
for split in get_dataset_split_names(
~~~~~~~~~~~~~~~~~~~~~~~^
path=dataset,
^^^^^^^^^^^^^
config_name=config,
^^^^^^^^^^^^^^^^^^^
token=hf_token,
^^^^^^^^^^^^^^^
)
^
File "/usr/local/lib/python3.14/site-packages/datasets/inspect.py", line 340, in get_dataset_split_names
info = get_dataset_config_info(
path,
...<6 lines>...
**config_kwargs,
)
File "/usr/local/lib/python3.14/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.
OPERA experimental training and validation data
Original author release, pinned to a repository commit. Raw structures and scientific labels are retained.
Processed copy of opera_data from the molecular datasets collection. Structures are canonicalized and validated; labels are never averaged or filled. Prefer the original source for citation.
Where the data comes from
- Original data: https://github.com/kmansouri/OPERA
- Original study: OPERA experimental training and validation data publication
- Built on: US EPA curated data (PHYSPROP and others)
Data quality
Grade: unmeasured (rough; rules on the hub page).
- info: experiment. Label origin from the source's tags.
Modalities
Besides SMILES and labels:
| Modality | Where | Content |
|---|---|---|
| source files | files/OPERA_Data.zip (79 MB) |
Original file, unchanged. No SMILES table was built from it. |
| source files | files/README.md (0 MB) |
Original file, unchanged. No SMILES table was built from it. |
| source files | files/LICENSE (0 MB) |
Original file, unchanged. No SMILES table was built from it. |
Files are copied unchanged from the original source:
from huggingface_hub import hf_hub_download
path = hf_hub_download("liuganghuggingface/moldata-opera_data", "files/OPERA_Data.zip", repo_type="dataset")
Known issues
- Original distribution contains endpoint-specific experimental data and descriptors. Predictions from OPERA models are not experimental labels.
- Preserve endpoint-specific units and train/test membership; source standardization versions differ.
- Extracted original endpoint files are available under raw/opera_regulatory/extracted; per-endpoint CSV conversion is recorded separately when verified.
License
Not stated by the source. Redistributed with the collection maintainer's approval; check the original source (https://github.com/kmansouri/OPERA) for its terms before reuse.
Citation
Cite the original study and data source:
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