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ITMO-NSS
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MADD_Benchmark_and_results

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The dataset generation failed because of a cast error
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 1 new columns ({'Unnamed: 0.1'})

This happened while the csv dataset builder was generating data using

hf://datasets/ITMO-NSS/MADD_Benchmark_and_results/Datasets_for_generative_models_train/data_Drug_resist.csv (at revision 5383d8ed58ea482b77cd3ecb03a3044246c27dc2)

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 "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1831, in _prepare_split_single
                  writer.write_table(table)
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/arrow_writer.py", line 644, in write_table
                  pa_table = table_cast(pa_table, self._schema)
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 2272, in table_cast
                  return cast_table_to_schema(table, schema)
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 2218, in cast_table_to_schema
                  raise CastError(
              datasets.table.CastError: Couldn't cast
              Unnamed: 0: int64
              Unnamed: 0.1: int64
              canonical_smiles: string
              QED: double
              Synthetic Accessibility: double
              PAINS: int64
              SureChEMBL: int64
              Glaxo: int64
              Brenk: int64
              IC50: int64
              docking_score: double
              -- schema metadata --
              pandas: '{"index_columns": [{"kind": "range", "name": null, "start": 0, "' + 1557
              to
              {'Unnamed: 0': Value('int64'), 'docking_score': Value('float64'), 'canonical_smiles': Value('string'), 'QED': Value('float64'), 'Synthetic Accessibility': Value('float64'), 'PAINS': Value('int64'), 'SureChEMBL': Value('int64'), 'Glaxo': Value('int64'), 'Brenk': Value('int64'), 'IC50': Value('int64')}
              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 1456, 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 1055, in convert_to_parquet
                  builder.download_and_prepare(
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 894, in download_and_prepare
                  self._download_and_prepare(
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 970, in _download_and_prepare
                  self._prepare_split(split_generator, **prepare_split_kwargs)
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1702, in _prepare_split
                  for job_id, done, content in self._prepare_split_single(
                File "/src/services/worker/.venv/lib/python3.9/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 1 new columns ({'Unnamed: 0.1'})
              
              This happened while the csv dataset builder was generating data using
              
              hf://datasets/ITMO-NSS/MADD_Benchmark_and_results/Datasets_for_generative_models_train/data_Drug_resist.csv (at revision 5383d8ed58ea482b77cd3ecb03a3044246c27dc2)
              
              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)

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.

Unnamed: 0
int64
docking_score
float64
canonical_smiles
string
QED
float64
Synthetic Accessibility
float64
PAINS
int64
SureChEMBL
int64
Glaxo
int64
Brenk
int64
IC50
int64
0
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CN1/C(=C\C=N\NC(=O)c2ccccc2Br)C(C)(C)c2ccccc21
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CC(/C=C(\O)c1ccc(Br)cc1)=N/NC(=O)c1ccccc1
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91
-6.8
CC(=O)NC1CCCN(O)C(=O)/C=C(\C)CCOC(=O)C(NC(C)=O)CCCN(O)C(=O)/C=C(\C)CCOC(=O)C(NC(C)=O)CCCN(O)C(=O)/C=C(\C)CCOC1=O
0.131936
5.320891
0
0
0
1
0
92
-7
CN1CCN(c2ccccc2/C=N/NC(=O)c2cccnc2)CC1
0.68568
2.147364
0
0
1
1
0
93
-6.3
Cc1ccc(Sc2ncccc2/C=N/O)cc1
0.511372
2.401398
0
1
0
1
1
94
-7.4
O=C(NCC1CCCO1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
0.788161
2.405954
0
0
0
0
1
95
-8.2
O=C1C(Nc2cccc(Cl)c2)=C(N2CCCCC2)C(=O)c2ccccc21
0.866654
2.224895
1
0
1
0
0
96
-7
CN(C)c1ccc(/C=N/CC2COc3ccccc3O2)cc1
0.813387
2.847118
0
0
0
1
0
97
-2.7
N#CCNCC#N
0.375504
3.445527
0
1
1
1
1
98
-6
COc1cc(/C=N/N2CCCCC2)cc([N+](=O)[O-])c1O
0.517888
2.474875
0
0
0
1
1
99
-2.9
C=CC[C@H]1C2CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC[C@H]1O
0.361387
4.707102
0
1
0
1
1
End of preview.

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  • Funded by [optional]: Ministry of Economic Development of the Russian Federation (IGK 000000C313925P4C0002), agreement No139-15- 2025-010
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arxiv.org/abs/2511.08217

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