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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 2 new columns ({'pIC50 (SARS-CoV-2 Mpro)', 'pIC50 (MERS-CoV Mpro)'}) and 5 missing columns ({'MLM', 'LogD', 'HLM', 'KSOL', 'MDR1-MDCKII'}).
This happened while the csv dataset builder was generating data using
hf://datasets/openadmet/ASAP_Polaris_OpenADMET_challenge/Potency.csv (at revision d60588729377cf88b6990e7686d4bae1014ee5e0)
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
CXSMILES: string
Molecule Name: string
Set: string
pIC50 (MERS-CoV Mpro): double
pIC50 (SARS-CoV-2 Mpro): double
-- schema metadata --
pandas: '{"index_columns": [{"kind": "range", "name": null, "start": 0, "' + 900
to
{'CXSMILES': Value('string'), 'HLM': Value('float64'), 'KSOL': Value('float64'), 'LogD': Value('float64'), 'MDR1-MDCKII': Value('float64'), 'MLM': Value('float64'), 'Molecule Name': Value('string'), 'Set': 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 2 new columns ({'pIC50 (SARS-CoV-2 Mpro)', 'pIC50 (MERS-CoV Mpro)'}) and 5 missing columns ({'MLM', 'LogD', 'HLM', 'KSOL', 'MDR1-MDCKII'}).
This happened while the csv dataset builder was generating data using
hf://datasets/openadmet/ASAP_Polaris_OpenADMET_challenge/Potency.csv (at revision d60588729377cf88b6990e7686d4bae1014ee5e0)
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.
CXSMILES
string | HLM
null | KSOL
float64 | LogD
float64 | MDR1-MDCKII
float64 | MLM
null | Molecule Name
string | Set
string |
|---|---|---|---|---|---|---|---|
COC1=CC=CC(Cl)=C1NC(=O)N1CCC[C@H](C(N)=O)C1 |a:16|
| null | null | 0.3
| 2
| null |
ASAP-0032437
|
Train
|
O=C(NCC(F)F)[C@H](NC1=CC2=C(C=C1Br)CNC2)C1=CC(Cl)=CC(C2CC2)=C1 |&1:7|
| null | 333
| 2.9
| 0.2
| null |
ASAP-0031915
|
Train
|
O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Br)=CC2=C1NC=N2 |&1:7|
| null | null | 0.4
| 0.5
| null |
ASAP-0031884
|
Train
|
NC(=O)[C@H]1CCCN(C(=O)CC2=CC=CC3=C2C=CO3)C1 |&1:3|
| null | 376
| 1
| 8.5
| null |
ASAP-0031848
|
Train
|
CC1=CC(CC(=O)N2CCC[C@H](C(N)=O)C2)=CC=N1 |&1:11|
| null | 375
| -0.3
| 0.9
| null |
ASAP-0031813
|
Train
|
O=C(NCC(F)F)[C@H](NC1=CN=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:7|
| null | 362
| 1.5
| 0.8
| null |
ASAP-0031747
|
Train
|
COC1=CC(Cl)=CC([C@H](NC2=CC=C3CNCC3=C2)C(=O)NCC(F)F)=C1 |&1:8|
| null | null | 0.5
| 0.7
| null |
ASAP-0031580
|
Train
|
CC1=CC([C@H](NC2=CC=C3CNCC3=C2)C(=O)NCC(F)F)=CC(C(F)(F)F)=C1 |&1:4|
| null | null | 1
| 0.7
| null |
ASAP-0031651
|
Train
|
O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1OC=C2 |&1:7|
| null | 187
| 0.6
| 2.1
| null |
ASAP-0031402
|
Train
|
CC(C)NC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1N=C(C1=CC=CC=C1)N2 |o1:6|
| null | 134
| 2.8
| 0.2
| null |
ASAP-0031455
|
Train
|
CN(C1=CC=C2CNCC2=C1)[C@H](C(=O)NCC(F)F)C1=CC(Cl)=CC(C2CC2)=C1 |&1:11|
| null | 172
| 1.6
| 2.1
| null |
ASAP-0031351
|
Train
|
COCC1=CC(Cl)=CC([C@H](NC2=CC=C3CNCC3=C2)C(=O)NCC(F)F)=C1 |&1:9|
| null | 192
| 0.2
| 1.7
| null |
ASAP-0031379
|
Train
|
COC1=CC(C#N)=CC([C@H](NC2=CC=C3CNCC3=C2)C(=O)NCC(F)F)=C1 |&1:9|
| null | 381
| -0.4
| 0.5
| null |
ASAP-0031332
|
Train
|
O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1CCC2 |&1:7|
| null | null | 1.2
| 0.9
| null |
ASAP-0031390
|
Train
|
N#CC1=CC=CC(C2=NC3=C(C(=O)NC4=CC=C5CNCC5=C4)C=C(F)C=C3N2)=C1
| null | 3
| 2
| 0
| null |
ASAP-0031247
|
Train
|
O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC2=C1N=C(C1=CC=C(F)C=C1)N2
| null | 6
| 2.9
| 0.1
| null |
ASAP-0031237
|
Train
|
O=C(NC1=CC2=C(CNC2)C(C2=CNC(=O)C(F)=C2)=C1)C1=CC(F)=CC2=C1C=NN2
| null | 66
| 0.4
| 0.651
| null |
ASAP-0031274
|
Train
|
N#CC1=CC2=C(C=C1NC(=O)C1=CC(F)=CC3=C1C=NN3)CNC2
| null | 193
| 0.6
| 3.9
| null |
ASAP-0031265
|
Train
|
O=C(NC1=CC2=C(CNC2)C(C2=CCOCC2)=C1)C1=CC(F)=CC2=C1C=NN2
| null | 157
| 0.9
| 1.1
| null |
ASAP-0031147
|
Train
|
CO[C@H]1C[C@H](N2N=CC3=C(C(=O)NC4=CC=C5CNCC5=C4)C=C(Cl)C=C32)C1
| null | 340
| 1.5
| 1.6
| null |
ASAP-0031157
|
Train
|
O=C(NC1=CC2=C(CNC2)C(C2=CCS(=O)(=O)CC2)=C1)C1=CC(F)=CC2=C1C=NN2
| null | 141
| -0.1
| 1.3
| null |
ASAP-0031155
|
Train
|
COC1=CC(C2=CC(NC(=O)C3=CC(F)=CC4=C3C=NN4)=CC3=C2CNC3)=CC=N1
| null | 180
| 2
| 0.788
| null |
ASAP-0031141
|
Train
|
O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2C1CCC1
| null | 172
| 2
| 1
| null |
ASAP-0031137
|
Train
|
CC(C)N1C=C2C(C(=O)NC3=CC=C4CNCC4=C3)=CC(Cl)=CC2=N1
| null | 181
| 1.6
| 3.4
| null |
ASAP-0031203
|
Train
|
CCCCNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:7|
| null | 379
| 2.3
| 0.7
| null |
ASAP-0031031
|
Train
|
O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC(C2=CNN=C2)=C1
| null | 184
| 0.7
| 1.62
| null |
ASAP-0031004
|
Train
|
O=C(NC1=CC2=C(C=C1C1CC1)CNC2)C1=CC(F)=CC2=C1C=NN2
| null | 189
| 0.7
| 3.41
| null |
ASAP-0031019
|
Train
|
CNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1N=C(C1=CC=CC=C1)N2 |&1:4|
| null | 178
| 1.8
| 1.02
| null |
ASAP-0031092
|
Train
|
O=C(NCCCF)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:7|
| null | 394
| 1.2
| 0.7
| null |
ASAP-0031104
|
Train
|
O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |o1:7|
| null | 326
| 1.3
| 1.3
| null |
ASAP-0030775
|
Train
|
COCCNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |o1:7|
| null | 320
| 1
| 1.4
| null |
ASAP-0030761
|
Train
|
O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |o1:7|
| null | 139
| 1.4
| 1.9
| null |
ASAP-0030776
|
Train
|
O=C(NC1=CC(Br)=C2CNCC2=C1)C1=CC(F)=CC2=C1C=NN2
| null | 4
| 1.8
| 3.4
| null |
ASAP-0030792
|
Train
|
CC(C)NC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1N=C(C1=CC=CC=C1)N2 |&1:6|
| null | 154
| 2.9
| 0.432
| null |
ASAP-0030826
|
Train
|
O=C1CC2=C(C=C(F)C=C2C(=O)NC2=CC=C3CNCC3=C2)N1
| null | 368
| -0.2
| 2.9
| null |
ASAP-0030065
|
Train
|
C=CC[C@H]1NCC2=CC(NC(=O)C3=CC(F)=CC4=C3C=NN4)=CC=C21 |&1:3|
| null | 356
| 1.7
| 3.86
| null |
ASAP-0030071
|
Train
|
O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC2=C1CCC2
| null | 187
| 1.2
| 10.7
| null |
ASAP-0030106
|
Train
|
CN1C=C2C(C(=O)NC3=CC=C4CNCC4=C3)=CC(F)=CC2=N1
| null | 309
| 0.2
| 3.4
| null |
ASAP-0030104
|
Train
|
O=C(NC1=CC2=C(C=C1Br)CNC2)C1=CC(F)=CC2=C1C=NN2
| null | 47
| 1.1
| 7.65
| null |
ASAP-0030085
|
Train
|
O=C(NC1=CC=C2CNCC2=C1)C1=CC=CC2=C1C=C(C(F)(F)F)N2
| null | 372
| 1.5
| 4.1
| null |
ASAP-0030028
|
Train
|
O=C1CC2=CC(C(=O)NC3=CC=C4CNCC4=C3)=CC=C2N1
| null | 136
| null | 0.873
| null |
ASAP-0029950
|
Train
|
CN1C(=O)NC2=C(C(=O)NC3=CC=C4CNCC4=C3)C=C(Br)C=C21
| null | 161
| 0.5
| 0.805
| null |
ASAP-0029933
|
Train
|
O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1NN=C2
| null | 184
| 1.2
| 4.63
| null |
ASAP-0029911
|
Train
|
CC1=C(C(=O)NC2=CC(C3=CC=CN=C3)=CC=N2)C=C(C2CC2)N1C
| null | 176
| null | 13.5
| null |
ASAP-0029790
|
Train
|
N#CCCNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:7|
| null | 374
| 0.6
| 0.5
| null |
ASAP-0029645
|
Train
|
CNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:4|
| null | 358
| 0.9
| 1.5
| null |
ASAP-0029621
|
Train
|
O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=CC=NC=C12
| null | 181
| 0.6
| 3.42
| null |
ASAP-0029711
|
Train
|
CC1=C(C(=O)NC2=CC([C@H]3CCOC3)=CC=N2)C=C(C2CC2)N1C |&1:9|
| null | null | 3
| 27.2
| null |
ASAP-0029521
|
Train
|
O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:7|
| null | 367
| 1.6
| 1.55
| null |
ASAP-0029491
|
Train
|
O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC2=C1C=NN2
| null | null | null | 1.59
| null |
ASAP-0029497
|
Train
|
COC1=CC=CC=C1[C@@H]1C[C@H](C)CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:8,10|
| null | 218
| null | 18.7
| null |
ASAP-0029303
|
Train
|
O=C(CC1=CN=CC2=CC=CC=C12)N1[C@H]2CC[C@H]1C1=NC=CC=C12 |&1:14,&2:17|
| null | 377
| null | 19.3
| null |
ASAP-0029289
|
Train
|
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@@H](OC2=CC=C(F)C=C2)C1 |a:16|
| null | 324
| null | 21.7
| null |
ASAP-0029293
|
Train
|
C[C@H](F)[C@H]1CCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1,&2:3|
| null | 383
| null | 24.6
| null |
ASAP-0029276
|
Train
|
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](C2=CC=CC(F)=C2)C1 |&1:16|
| null | 360
| null | 22.3
| null |
ASAP-0029337
|
Train
|
CO[C@]1(C(F)(F)F)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:2|
| null | 380
| null | 25.4
| null |
ASAP-0029313
|
Train
|
CC(C)C1=NC([C@H]2CCCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)=NO1 |&1:6|
| null | 380
| null | 22.7
| null |
ASAP-0029315
|
Train
|
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(N2C(=O)NC3=CC=CC=C32)CC1
| null | 371
| null | 4.78
| null |
ASAP-0029319
|
Train
|
N#CC1(C2=CC=CC=C2)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1
| null | 14
| null | 25.4
| null |
ASAP-0029333
|
Train
|
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@]2(C=CC3=CC=CC=C3O2)C1 |&1:17|
| null | 266
| null | 14.8
| null |
ASAP-0029324
|
Train
|
CN1C=C([C@H]2CCCN2C(=O)CC2=CN=CC3=CC=CC=C23)C(C(F)F)=N1 |&1:4|
| null | 386
| null | 16.1
| null |
ASAP-0029300
|
Train
|
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@]2(CC=CCO2)C1 |&1:16|
| null | 382
| null | 19.2
| null |
ASAP-0029271
|
Train
|
CNS(=O)(=O)[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:5|
| null | 380
| null | 3.87
| null |
ASAP-0029282
|
Train
|
O=C1C[C@H]2CCN(C(=O)CC3=CN=CC4=CC=CC=C34)C[C@H]2N1 |&1:3,21|
| null | 377
| null | 0.844
| null |
ASAP-0029335
|
Train
|
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(C[C@H]2CCCOC2)CC1 |&1:18|
| null | 380
| null | 21.2
| null |
ASAP-0029356
|
Train
|
CC[C@H]1C[C@@H](C(F)(F)F)CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:2,4|
| null | 219
| null | 20
| null |
ASAP-0029363
|
Train
|
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]2CCC(F)(F)C[C@H]2C1 |&1:16,&2:23|
| null | 374
| null | 24.5
| null |
ASAP-0029343
|
Train
|
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@]2(CCCC3=CC=CC=C32)C1 |&1:16|
| null | 314
| null | 15
| null |
ASAP-0029346
|
Train
|
CNC(=O)CC1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1
| null | 381
| null | 2.22
| null |
ASAP-0029348
|
Train
|
O=C(NC1=CC=C2CNCC2=C1)C1=CC(Br)=CC2=C1N=C(C1=CC=CC=C1)N2
| null | null | 3.6
| 0.0942
| null |
ASAP-0029352
|
Train
|
C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)[C@@H](C2CCOCC2)C1 |&1:1,18|
| null | 377
| null | 20
| null |
ASAP-0029353
|
Train
|
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](C2=NN=C3C=CC=CN23)C1 |&1:17|
| null | 393
| null | 1.42
| null |
ASAP-0029339
|
Train
|
CN1N=CC=C1[C@H]1CCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:6|
| null | 379
| null | 13.1
| null |
ASAP-0029358
|
Train
|
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]2OCC[C@H]2C1 |&1:16,20|
| null | 386
| null | 20.6
| null |
ASAP-0029378
|
Train
|
C[C@]1(C2=CC=CC=C2)CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:1|
| null | 350
| null | 15.7
| null |
ASAP-0029342
|
Train
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O=C1N[C@H]2CCN(C(=O)CC3=CN=CC4=CC=CC=C34)[C@H]1C2 |&1:3,&2:20|
| null | 389
| null | 1.4
| null |
ASAP-0029380
|
Train
|
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](OC2=CC=C(F)C(F)=C2)C1 |&1:16|
| null | 355
| null | 16.4
| null |
ASAP-0029364
|
Train
|
CNC(=O)[C@H]1CC12CCN(C(=O)CC1=CN=CC3=CC=CC=C13)CC2 |&1:4|
| null | 366
| null | 1.98
| null |
ASAP-0029366
|
Train
|
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1C=CC1=CC=CS1 |&1:17|
| null | 361
| null | 15.1
| null |
ASAP-0029365
|
Train
|
O=C1CC2=C(C=CC=C2C(=O)NC2=CC=C3CNCC3=C2)N1
| null | 152
| 0.3
| 0.924
| null |
ASAP-0029208
|
Train
|
CC(C)NC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2 |&1:6|
| null | 311
| 0.5
| 0.963
| null |
ASAP-0029000
|
Train
|
O=C(NC1=CC=C2CNCC2=C1)C1=CC(Br)=CC2=C1C=CN2
| null | null | null | 3.85
| null |
ASAP-0029002
|
Train
|
O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1CCC2
| null | 335
| 1.8
| 2.57
| null |
ASAP-0029051
|
Train
|
CN1N=CC2=C(C(=O)NC3=CC=C4CNCC4=C3)C=C(Br)C=C21
| null | 392
| 1
| 4.66
| null |
ASAP-0029092
|
Train
|
CNC(=O)[C@H](NC1=CC(CN)=CC(C(=O)O)=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:4|
| null | 335
| 0
| 0.94
| null |
ASAP-0028981
|
Train
|
OCC#C[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2 |&1:4|
| null | 135
| 0.5
| 0.592
| null |
ASAP-0028990
|
Train
|
N#C[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2 |&1:2|
| null | 297
| 0.9
| 1.1
| null |
ASAP-0028904
|
Train
|
CNC(=O)[C@H](NC1=CC(CN)=CC(C2=NNN=N2)=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:4|
| null | 352
| 1.5
| 0.302
| null |
ASAP-0028903
|
Train
|
O=C(NC1=CC(Cl)=CC([C@H]2CN(CC3=CC=CC=C3)C[C@@H]2C2=CC=CC(C3=NNN=N3)=C2)=C1)OCC1=CC=CC=C1 |&1:9,20|
| null | null | 4.1
| 0.2
| null |
ASAP-0027928
|
Train
|
ClC1=CC=C2NC=C(CC3=CC=C(C4=NNN=N4)C=C3)C2=C1
| null | null | 2.1
| 8.4
| null |
ASAP-0027972
|
Train
|
O=C(NC1=CC(Cl)=CC([C@H](NC2=CC=CC(C3=NNN=N3)=C2)C(=O)NCC2=CC=CC=C2)=C1)OCC1=CC=CC=C1 |&1:9|
| null | null | 3.7
| 0.6
| null |
ASAP-0027989
|
Train
|
C=CC[C@H](NC1=CC=C(C2=NNN=N2)C=C1)C1=CC(Cl)=CC(NC(=O)OCC2=CC=CC=C2)=C1 |&1:3|
| null | null | 3.9
| 2.6
| null |
ASAP-0027983
|
Train
|
CNC(=O)[C@H](NC1=CC=C(C2=NN=NN2)C=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:4|
| null | null | 1.1
| 1.6
| null |
ASAP-0027959
|
Train
|
CC1=CC=CC=C1C1=NN=C(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)O1
| null | 7
| 3.7
| 0.0109
| null |
ASAP-0027847
|
Train
|
CCN1C(C)=NN=C1SC1=CC(C)=NC2=NC=NN12
| null | 348
| -0.5
| 0.401
| null |
ASAP-0027872
|
Train
|
CC1=NC2=NC=NN2C(SC2=NN=C(C)O2)=C1
| null | 356
| 0.1
| 0.12
| null |
ASAP-0027864
|
Train
|
ClC1=CC=CC(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)O2)=C1
| null | null | 4.1
| 1.85
| null |
ASAP-0027858
|
Train
|
CC1=NN=C(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)O1
| null | 60
| 1.8
| 0.0448
| null |
ASAP-0027841
|
Train
|
COC1=CC=C(C2=NN=C(SC3=CC(C)=NC4=NC=NN34)O2)C=C1
| null | 7
| 2.4
| 0.236
| null |
ASAP-0027845
|
Train
|
O=C(NC1=CC(Cl)=CC(C2=CC=C3NC(C(=O)O)=CC3=C2)=C1)OCC1=CC=CC=C1
| null | 356
| 3.7
| 0.61
| null |
ASAP-0027839
|
Train
|
End of preview.
Raw datasets for the ASAP-Polaris-OpenADMET blind challenge.
This repo contains the datasets used in the ASAP-Polaris-OpenADMET challenge, comprising Potency, ADMET and crystallography data from ASAP Discovery's SARS-CoV-2 / MERS-CoV main protease inhibitor program.
More detail on the competition and its design can be found at the relevant preprint.
Data is assigned to a train or test split based on criteria laid out in the above preprint. For the tabular data (Potency and ADME) this is indicated in the Set column. For structural data split is indicated with the prefix Train or Test.
Experimental data collection
The crystallography experiments for the challenge were performed by the University of Oxford and Diamond Light Source. See here and here for the crystallography conditions for MERS-CoV and SARS-CoV-2 respectively.
In-vitro inhibition assays (potency) for the challenge were performed by the Weizmann Institute of Science. See here and here for the experimental conditions for MERS-CoV and SARS-CoV-2 respectively.
ADMET assays for this sub-challenge were performed by Bienta with protocols for microsomal stability, Kinetic Solubility (KSOL), Permeability and LogD at each respective link
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