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THU-ATOM

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fepplus

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Tsinghua AI-driven TransfOrmative Medicine Lab 14

Error code:   DatasetGenerationCastError
Exception:    DatasetGenerationCastError
Message:      An error occurred while generating the dataset

All the data files must have the same columns, but at some point there are 3 new columns ({'ddG (kcal/mol)', 'Ligand 2', 'Ligand 1'}) and 8 missing columns ({'Input file naming scheme', 'Number of nodes', 'Group abbreviation', 'Dynamic range (kcal/mol)', 'Protein', 'Reference PDB', 'DOI of source', 'Group name'}).

This happened while the csv dataset builder was generating data using

hf://datasets/THU-ATOM/fepplus/fep_benchmark_inputs/structure_inputs/bayer_macrocycles/ftase_extraligs_custcore_stereo_edges.csv (at revision 511bcee5d6d14fee1b10e06ea2ef988468c3de6c)

Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)
Traceback:    Traceback (most recent call last):
                File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1831, in _prepare_split_single
                  writer.write_table(table)
                File "/usr/local/lib/python3.12/site-packages/datasets/arrow_writer.py", line 714, in write_table
                  pa_table = table_cast(pa_table, self._schema)
                             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 2272, in table_cast
                  return cast_table_to_schema(table, schema)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 2218, in cast_table_to_schema
                  raise CastError(
              datasets.table.CastError: Couldn't cast
              Ligand 1: string
              Ligand 2: string
              ddG (kcal/mol): double
              -- schema metadata --
              pandas: '{"index_columns": [{"kind": "range", "name": null, "start": 0, "' + 620
              to
              {'Group name': Value('string'), 'Group abbreviation': Value('string'), 'Protein': Value('string'), 'Input file naming scheme': Value('string'), 'Reference PDB': Value('string'), 'Number of nodes': Value('int64'), 'Dynamic range (kcal/mol)': Value('float64'), 'DOI of source': Value('string')}
              because column names don't match
              
              During handling of the above exception, another exception occurred:
              
              Traceback (most recent call last):
                File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1339, in compute_config_parquet_and_info_response
                  parquet_operations = convert_to_parquet(builder)
                                       ^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 972, in convert_to_parquet
                  builder.download_and_prepare(
                File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 894, in download_and_prepare
                  self._download_and_prepare(
                File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 970, in _download_and_prepare
                  self._prepare_split(split_generator, **prepare_split_kwargs)
                File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1702, in _prepare_split
                  for job_id, done, content in self._prepare_split_single(
                                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1833, in _prepare_split_single
                  raise DatasetGenerationCastError.from_cast_error(
              datasets.exceptions.DatasetGenerationCastError: An error occurred while generating the dataset
              
              All the data files must have the same columns, but at some point there are 3 new columns ({'ddG (kcal/mol)', 'Ligand 2', 'Ligand 1'}) and 8 missing columns ({'Input file naming scheme', 'Number of nodes', 'Group abbreviation', 'Dynamic range (kcal/mol)', 'Protein', 'Reference PDB', 'DOI of source', 'Group name'}).
              
              This happened while the csv dataset builder was generating data using
              
              hf://datasets/THU-ATOM/fepplus/fep_benchmark_inputs/structure_inputs/bayer_macrocycles/ftase_extraligs_custcore_stereo_edges.csv (at revision 511bcee5d6d14fee1b10e06ea2ef988468c3de6c)
              
              Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)