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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 7 new columns ({'SMILES', 'Name', 'Value', 'Confidence', 'RDKit_SMILES', 'Permeability', 'Identifier'}) and 4 missing columns ({'Smiles', 'Molecule Name', 'Euclidean Distance', 'Permeability Value'}).
This happened while the csv dataset builder was generating data using
hf://datasets/chowdhury-lab/constrastiveML/updated_smiles_with_rdkit_bovine.csv (at revision b383e29cb3d2456bcac64712b2413d83c934c54e)
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
Name: string
SMILES: string
Identifier: string
Confidence: string
Permeability: string
Value: double
RDKit_SMILES: string
-- schema metadata --
pandas: '{"index_columns": [{"kind": "range", "name": null, "start": 0, "' + 1082
to
{'Molecule Name': Value('string'), 'Smiles': Value('string'), 'Euclidean Distance': Value('float64'), 'Permeability Value': Value('float64')}
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 7 new columns ({'SMILES', 'Name', 'Value', 'Confidence', 'RDKit_SMILES', 'Permeability', 'Identifier'}) and 4 missing columns ({'Smiles', 'Molecule Name', 'Euclidean Distance', 'Permeability Value'}).
This happened while the csv dataset builder was generating data using
hf://datasets/chowdhury-lab/constrastiveML/updated_smiles_with_rdkit_bovine.csv (at revision b383e29cb3d2456bcac64712b2413d83c934c54e)
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.
Molecule Name string | Smiles string | Euclidean Distance float64 | Permeability Value float64 |
|---|---|---|---|
Bromoform | BrC(Br)Br | 0 | 49.759629 |
N-8-mercaptooctanoylthreonine phosphate | P(=O)(O)(O)O[C@@H]([C@H](NC(CCCCCCCS)=O)C(=O)O)C | 0 | 0.957443 |
N-6-mercaptohexanoylthreonine phosphate | P(=O)(O)(O)O[C@@H]([C@H](NC(CCCCCS)=O)C(=O)O)C | 0 | 0.983871 |
N-7-mercaptoheptanoylthreonine phosphate | P(=O)(O)(O)O[C@@H]([C@H](NC(CCCCCCS)=O)C(=O)O)C | 0 | 1.134988 |
N-9-mercaptononanoylthreonine phosphate | P(=O)(O)(O)O[C@@H]([C@H](NC(CCCCCCCCS)=O)C(=O)O)C | 0 | 1.289366 |
Pterin B55 | NC=1NC(C=2N=C(NC2N1)S)=O | 0 | 1.424831 |
Pterin B53 | NC1=NC(=C(C(N1)=O)N=O)N | 0 | 1.443699 |
Pterin B54 | NC=1NC(C(=C(N1)NCCCOC1=CC=C(C(=O)O)C=C1)N=O)=O | 0 | 1.449656 |
Rosuvastatin | FC1=CC=C(C=C1)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C(C)C)N(S(=O)(=O)C)C | 0 | 1.218322 |
Atorvastatin | FC1=CC=C(C=C1)C=1N(C(=C(C1C1=CC=CC=C1)C(NC1=CC=CC=C1)=O)C(C)C)CC[C@H](C[C@H](CC(=O)O)O)O | 0 | 3.045416 |
Simvastatin | CC(C(=O)O[C@H]1C[C@H](C=C2C=C[C@@H]([C@@H]([C@@H]12)CC[C@H]1OC(C[C@@H](C1)O)=O)C)C)(CC)C | 0 | 12.586674 |
3-Nitrooxypropanol | [N+](=O)([O-])OCCCO | 0 | 13.73478 |
2-Nitropropanol | [N+](=O)([O-])C(CO)C | 0 | 18.061115 |
3-Nitropropionate | [N+](=O)([O-])CCC(=O)[O-] | 0 | 18.793346 |
2-Nitroethanol | [N+](=O)([O-])CCO | 0 | 19.332258 |
N-5-mercaptopentanoylthreonine phosphate | P(=O)(O)(O)O[C@@H]([C@H](NC(CCCCS)=O)C(=O)O)C | 0 | 1.802589 |
D-Myo-inositol 3,4,5,6-tetrakisphosphate | O[C@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O | 0.079011 | 0.294476 |
4-Nitrophenol | OC1=CC=C(C=C1)[N+]([O-])=O | 0.096811 | 21.490599 |
Not Found | CC1=C(CCO)SC=[N+]1CC1=CN=C(C)NC1=N | 0.156295 | 7.816382 |
Deacetyldiltiazem | COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1O | 0.162918 | 16.864704 |
Thiamine | CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N | 0.168441 | 7.816382 |
3a,16a-Dihydroxyandrostenone | [H][C@@]12C[C@@H](O)C[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2CC(O)=CC(=O)[C@]12C | 0.20509 | 17.46365 |
Glucosylceramide (d18:1/24:1(15Z)) | CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC | 0.208133 | 1.994362 |
Diaminopimelic acid | N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O | 0.41473 | 0.464784 |
Threonylmethionine | CSCC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(O)=O | 0.419584 | 2.732816 |
Epinephrine glucuronide | CNC[C@H](O)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(O)=C1 | 0.466247 | 0.499803 |
Simazine | CCN=C1NC(Cl)=NC(N1)=NCC | 0.473882 | 6.095564 |
Methylarsonate | C[As](O)(O)=O | 0.518986 | 12.880906 |
Bisdiphosphoinositol tetrakisphosphate | [H][C@@]1([C@]([H])([C@]([H])([C@@]([H])([C@]([H])([C@]1([H])P(O)(O)=O)P(O)(=O)OP(O)(O)=O)P(O)(=O)OP(O)(O)=O)P(O)(O)=O)P(O)(O)=O)P(O)(O)=O | 0.522965 | 0.454259 |
Galactosylceramide (d18:1/26:1(17Z)) | CCCCCCCCCCCCC\C=C/C(O)C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC | 0.557435 | 1.994362 |
Dimethylarsinate | C[As](C)(O)=O | 0.566718 | 25.562325 |
5-Hydroxy-6-methoxyindole glucuronide | COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2C=CNC2=C1 | 0.574062 | 1.530359 |
D-Xylulose | OC[C@@H](O)[C@H](O)C(=O)CO | 0.602176 | 3.107016 |
Formebolone | [H][C@@]12CC[C@](C)(O)[C@@]1(C)C[C@@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C(C=O)=C[C@]12C | 0.62943 | 12.000947 |
Nordihydroguaiaretate | C[C@@H](CC1=CC=C(O)C(O)=C1)[C@@H](C)CC1=CC=C(O)C(O)=C1 | 0.663067 | 8.365731 |
Balenine | CN1C=NC(C[C@H](NC(=O)CCN)C(O)=O)=C1 | 0.672756 | 2.779189 |
Glycerol 3-phosphate | OC[C@@H](O)COP(O)(O)=O | 0.708459 | 3.47542 |
Tachysterol 3 | CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])C(=CCC[C@]12C)\C=C\C1=C(C)CC[C@H](O)C1 | 0.715929 | 12.096678 |
terbuthylazine | CCN=C1NC(NC(C)(C)C)=NC(Cl)=N1 | 0.717238 | 8.965522 |
Nitrophenylphosphate | OP([O-])(=O)OC1=CC=C(C=C1)N(=O)=O | 0.760132 | 4.183269 |
Amoxicillin | [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O | 0.812755 | 2.179411 |
Threonic acid | OC[C@@H](O)[C@H](O)C(O)=O | 0.821463 | 1.829526 |
Phenylalanylisoleucine | CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(O)=O | 0.832891 | 3.538669 |
D-Biopterin | C[C@@H](O)[C@@H](O)C1=CNC2=NC(N)=NC(=O)C2=N1 | 0.847031 | 1.544834 |
Aldosterone | [H][C@@]12CC[C@H](C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O | 0.884337 | 13.627514 |
Histidylisoleucine | CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC1=CNC=N1)C(O)=O | 0.899105 | 3.788637 |
(S)-Methylmalonic acid semialdehyde | C[C@@H](C=O)C(O)=O | 0.900047 | 19.506699 |
4-Nitrophenyl sulfate | OS(=O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O | 0.900591 | 7.95821 |
L-Valine | CC(C)[C@H](N)C(O)=O | 0.929314 | 8.533435 |
L-2-Amino-3-oxobutanoic acid | CC(=O)[C@H](N)C(O)=O | 0.932054 | 6.062131 |
3a-Hydroxy-5b-pregnane-20-one | [H][C@]12CCC3C4CC[C@H](C(C)=O)[C@@]4(C)CCC3[C@@]1(C)CC[C@@H](O)C2 | 0.943078 | 22.09049 |
N-Nitrosodimethylamine | CN(C)N=O | 0.984056 | 56.929564 |
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine | [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O | 0.993973 | 3.09625 |
Cyanazine | CCN=C1NC(NC(C)(C)C#N)=NC(Cl)=N1 | 0.994138 | 7.65883 |
Xanthurenate-8-O-beta-D-glucoside | OC[C@H]1O[C@@H](OC2=C3N=C(C=C(O)C3=CC=C2)C(O)=O)[C@@H](O)[C@@H](O)[C@H]1O | 0.99907 | 0.529166 |
Serylvaline | CC(C)[C@H](NC(=O)[C@@H](N)CO)C(O)=O | 1.014945 | 2.029084 |
Propenoylcarnitine | C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)C=C | 1.032049 | 29.808924 |
Erythritol | OC[C@H](O)[C@H](O)CO | 1.074782 | 7.318639 |
3a,4b,12a-Trihydroxy-5b-cholanoic acid | C[C@@H](CCC(O)=O)C1CCC2C3CCC4[C@@H](O)[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C | 1.087384 | 4.317067 |
D-Arabitol | OC[C@@H](O)C(O)[C@H](O)CO | 1.096532 | 2.148172 |
desmetryn | CSC1=NC(NC(N1)=NC(C)C)=NC | 1.10865 | 11.257225 |
11-Dehydrocorticosterone | [H][C@@]12CCC(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C | 1.124099 | 16.145281 |
D-Xylitol | OC[C@H](O)C(O)[C@H](O)CO | 1.132091 | 2.148172 |
1b,3a,12a-Trihydroxy-5b-cholanoic acid | C[C@H](CCC(O)=O)C1CCC2C3CCC4C[C@H](O)C[C@@H](O)[C@]4(C)C3C[C@H](O)[C@]12C | 1.141447 | 4.317067 |
25-Hydroxytachysterol3 | [H]\C(=C(\[H])C1=C(C)CCC[C@@]1([H])O)C1=CCC[C@@]2(C)C1([H])CC[C@]2([H])C([H])(C)CCCC(C)(C)O | 1.142371 | 9.200339 |
10-formyldihydrofolate | NC1=NC2=C(N=C(CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1 | 1.149716 | 0.522696 |
gamma-Aminobutyryllysine | NCCCC[C@H](NC(=O)CCCN)C(O)=O | 1.173893 | 0.507271 |
Topiramate | [H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2 | 1.18149 | 8.477409 |
Phenylalanylvaline | CC(C)[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(O)=O | 1.201513 | 3.526559 |
2-Deoxyribonic acid | OC[C@@H](O)[C@@H](O)CC(O)=O | 1.205703 | 1.71862 |
Val-Pro-Pro | [H][C@](N)(C(C)C)C(=O)N1CCC[C@@]1([H])C(=O)N1CCC[C@@]1([H])C(O)=O | 1.229623 | 4.094362 |
5-Dehydroavenasterol | C\C=C(/C(C)C)CC[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C | 1.24089 | 8.007637 |
dIDP | O[C@H]1C[C@@H](O[C@@H]1CO[P@@](O)(=O)OP(O)(O)=O)N1C=NC2=C1NC=NC2=O | 1.259169 | 1.693397 |
Cyanosulfurous acid anion | O[S](O)C#N | 1.276128 | 11.046063 |
N-Acetylgalactosamine 4,6-disulfate | CC(=O)N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@@H]1O | 1.278551 | 1.602704 |
2-Phospho-D-glyceric acid | OC[C@@H](OP(O)(O)=O)C(O)=O | 1.290996 | 2.399026 |
Hydroxypropionylcarnitine | C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)CCO | 1.295712 | 9.629092 |
4-Hydroxystachydrine | [H]OC1C[C@H](C([O-])=O)[N+](C)(C)C1 | 1.304774 | 11.228654 |
D-Threitol | OC[C@@H](O)[C@H](O)CO | 1.320637 | 7.318639 |
Norepinephrine sulfate | NC[C@H](O)C1=CC(O)=C(OS(O)(=O)=O)C=C1 | 1.333531 | 1.811971 |
Epinephrine | CNC[C@H](O)C1=CC(O)=C(O)C=C1 | 1.339974 | 5.685873 |
Epinephrine sulfate | CNC[C@H](O)C1=CC(O)=C(OS(O)(=O)=O)C=C1 | 1.341672 | 3.966562 |
Norepinephrine | NC[C@H](O)C1=CC(O)=C(O)C=C1 | 1.355102 | 3.882624 |
L-Threo-2-pentulose | OC[C@H](O)[C@@H](O)C(=O)CO | 1.355381 | 3.107016 |
Glucosylceramide (d18:1/26:1(17Z)) | CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC | 1.35962 | 1.994362 |
Taurocyamine | NC(N)=NCCS(O)(=O)=O | 1.359776 | 0.475818 |
Arginylvaline | CC(C)[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O | 1.367389 | 0.510567 |
Alanylthreonine | C[C@@H](O)[C@H](NC(=O)[C@H](C)N)C(O)=O | 1.376205 | 2.185773 |
Cystathionine ketimine | OC(=O)[C@H]1CCSCC(=N1)C(O)=O | 1.398682 | 6.508382 |
PIP3(16:0/16:1(9Z)) | [H]\C(CCCCCC)=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(OP(O)(O)=O)C([H])(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O | 1.405862 | 1.998317 |
Histidylproline | N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(O)=O | 1.406326 | 2.838255 |
L-phenylalanyl-L-proline | N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(O)=O | 1.415593 | 8.276801 |
p-Octopamine | NC[C@H](O)C1=CC=C(O)C=C1 | 1.425898 | 6.206991 |
Cholesta-4,6-dien-3-one | [H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C | 1.427439 | 7.248872 |
Testosterone enanthate | [H][C@@]12CC[C@H](OC(=O)CCCCCC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C | 1.44035 | 7.252248 |
2-Thiouracil | OC1=NC(S)=NC=C1 | 1.441757 | 9.190262 |
Trihydroxycoprostanoic acid | [H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@@]2(C[C@H](O)CC[C@]12C)C(O)=O | 1.443293 | 5.976944 |
Lanosterin | [H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C | 1.44592 | 5.970324 |
20a,22b-Dihydroxycholesterol | [H][C@@]12CC[C@]([H])([C@@](C)(O)[C@H](O)CCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(O)CC[C@]12C | 1.447272 | 9.177304 |
Methyldopa | C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O | 1.45192 | 1.431437 |
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