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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 4 new columns ({'perc_nf54_ldh_72h_50', 'ic50_nf54_lum_72h_1uM', 'perc_nf54_lum_72h_50', 'ic50_nf54_ldh_72h_1uM'}) and 1 missing columns ({'maip_score'}).
This happened while the csv dataset builder was generating data using
hf://datasets/dbn4/anpdb-ersilia-predictions/predictions_for_ANPDB_smiles.csv_eos4rta.csv (at revision 511161b82c0255ff34fa0c011eba899cdaf52183), ['hf://datasets/dbn4/anpdb-ersilia-predictions@511161b82c0255ff34fa0c011eba899cdaf52183/predictions_for_ANPDB_smiles.csv_eos2gth.csv', 'hf://datasets/dbn4/anpdb-ersilia-predictions@511161b82c0255ff34fa0c011eba899cdaf52183/predictions_for_ANPDB_smiles.csv_eos4rta.csv', 'hf://datasets/dbn4/anpdb-ersilia-predictions@511161b82c0255ff34fa0c011eba899cdaf52183/predictions_for_ANPDB_smiles.csv_eos4zfy.csv', 'hf://datasets/dbn4/anpdb-ersilia-predictions@511161b82c0255ff34fa0c011eba899cdaf52183/predictions_for_ANPDB_smiles.csv_eos7kpb.csv', 'hf://datasets/dbn4/anpdb-ersilia-predictions@511161b82c0255ff34fa0c011eba899cdaf52183/predictions_for_ANPDB_smiles.csv_eos7yti.csv', 'hf://datasets/dbn4/anpdb-ersilia-predictions@511161b82c0255ff34fa0c011eba899cdaf52183/predictions_for_ANPDB_smiles.csv_eos80ch.csv']
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/python3.14/site-packages/datasets/builder.py", line 1848, in _prepare_split_single
writer.write_table(table)
~~~~~~~~~~~~~~~~~~^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/arrow_writer.py", line 765, in write_table
self._write_table(pa_table, writer_batch_size=writer_batch_size)
~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/arrow_writer.py", line 773, in _write_table
pa_table = table_cast(pa_table, self._schema)
File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2378, in table_cast
return cast_table_to_schema(table, schema)
File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2306, in cast_table_to_schema
raise CastError(
...<3 lines>...
)
datasets.table.CastError: Couldn't cast
key: string
input: string
ic50_nf54_ldh_72h_1uM: double
ic50_nf54_lum_72h_1uM: double
perc_nf54_ldh_72h_50: double
perc_nf54_lum_72h_50: double
-- schema metadata --
pandas: '{"index_columns": [{"kind": "range", "name": null, "start": 0, "' + 1065
to
{'key': Value('string'), 'input': Value('string'), 'maip_score': 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 1369, in compute_config_parquet_and_info_response
parquet_operations, partial, estimated_dataset_info = stream_convert_to_parquet(
~~~~~~~~~~~~~~~~~~~~~~~~~^
builder, max_dataset_size_bytes=max_dataset_size_bytes
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
)
^
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 948, in stream_convert_to_parquet
builder._prepare_split(split_generator=splits_generators[split], file_format="parquet")
~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1694, in _prepare_split
for job_id, done, content in self._prepare_split_single(
~~~~~~~~~~~~~~~~~~~~~~~~~~^
gen_kwargs=gen_kwargs, job_id=job_id, **_prepare_split_args
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
):
^
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1850, in _prepare_split_single
raise DatasetGenerationCastError.from_cast_error(
...<4 lines>...
)
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 4 new columns ({'perc_nf54_ldh_72h_50', 'ic50_nf54_lum_72h_1uM', 'perc_nf54_lum_72h_50', 'ic50_nf54_ldh_72h_1uM'}) and 1 missing columns ({'maip_score'}).
This happened while the csv dataset builder was generating data using
hf://datasets/dbn4/anpdb-ersilia-predictions/predictions_for_ANPDB_smiles.csv_eos4rta.csv (at revision 511161b82c0255ff34fa0c011eba899cdaf52183), ['hf://datasets/dbn4/anpdb-ersilia-predictions@511161b82c0255ff34fa0c011eba899cdaf52183/predictions_for_ANPDB_smiles.csv_eos2gth.csv', 'hf://datasets/dbn4/anpdb-ersilia-predictions@511161b82c0255ff34fa0c011eba899cdaf52183/predictions_for_ANPDB_smiles.csv_eos4rta.csv', 'hf://datasets/dbn4/anpdb-ersilia-predictions@511161b82c0255ff34fa0c011eba899cdaf52183/predictions_for_ANPDB_smiles.csv_eos4zfy.csv', 'hf://datasets/dbn4/anpdb-ersilia-predictions@511161b82c0255ff34fa0c011eba899cdaf52183/predictions_for_ANPDB_smiles.csv_eos7kpb.csv', 'hf://datasets/dbn4/anpdb-ersilia-predictions@511161b82c0255ff34fa0c011eba899cdaf52183/predictions_for_ANPDB_smiles.csv_eos7yti.csv', 'hf://datasets/dbn4/anpdb-ersilia-predictions@511161b82c0255ff34fa0c011eba899cdaf52183/predictions_for_ANPDB_smiles.csv_eos80ch.csv']
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.
key string | input string | maip_score float64 |
|---|---|---|
f0051a1bbdbbf159c6c0ff02211fe205 | OCC1O[C@H](OC/C=C/c2ccccc2)[C@H](C([C@@H]1O)O)O | 13.077746 |
cb1107d35ec853d4c242f6aace442bd8 | O[C@@H]1C(CO[C@H]2OC(CO[C@@]3(O)OC[C@H](C([C@@H]3O)O)O)[C@H](C([C@@H]2O)O)O)O[C@@H]([C@H](C1O)O)OC/C=C/c1ccccc1 | 20.398965 |
476ccf363d46e620936b7e52ef75b6e1 | OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O | 10.096961 |
6c217d08da92bafde85c00f540ced6b7 | OC/C=C/c1cc(OC)c2c(c1)[C@H](CO)[C@H](O2)c1ccc(c(c1)OC)O[C@@H]1OC(CO)[C@H](C([C@@H]1O)O)O | 18.146393 |
17c4605f3337751933297da08c5213d9 | OCC1O[C@@](O)(O[C@H](c2ccccc2)O)[C@H](C([C@@H]1O)O)O | 12.246244 |
6a65e950ee4d0ec5fccb6efdb8bd3d6d | OCC1(O)COC([C@@H]1O)(O)OCC1O[C@@](O)(O[C@H](c2ccccc2)O)[C@H](C([C@@H]1O)O)O | 18.108327 |
7b9847a9483d52fe87d05766baa7d009 | OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O | 26.959337 |
0abd9f6233c95b59485f78263c221003 | OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(cc4=O)c3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O | 28.582107 |
67d0e1b996c9486896ec6b76003f9641 | OC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O | 20.348778 |
ed91c932c4a00b7cc80135de2063a739 | CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C | 21.325021 |
ed79d50095891632beecdcf211e9ca8a | OCC=Cc1ccc(c(c1)OC)OC(C(c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CO | 16.878946 |
3799a006717e1318af014adb7a91f1a8 | OCC1O[C@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(c(c2)OC)O[C@@H]2OC(CO)[C@H](C([C@@H]2O)O)O)[C@H](C([C@@H]1O)O)O | 13.05334 |
5c5b2c722e601fbda9fdee36b43aad2e | OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1C[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O | 31.59418 |
fed383e6ec87cf298ce947385109d3d3 | OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O | 27.001281 |
c936c293e257c93e54d89af7e3761bb6 | OC[C@H]1OC([C@H]2Oc3ccccc3NC2=O)[C@@H]([C@H]([C@@H]1O)O)O | 12.627432 |
9f10d3657319ef6832329c8eea724a5b | OC[C@H]1O[C@@H](O[C@@H](/C=C/[C@@]2(O)C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O | 16.51784 |
3e03fdb1d7a21a7951614c1b42b6283d | OC[C@H]1[C@H](CO)Cc2c([C@@H]1c1cc(OC)c(c(c1)OC)O)c(OC)c(c(c2)OC)O[C@@H]1OC(CO)[C@H](C([C@@H]1O)O)O | 19.352119 |
a517a1a167fbc4941a218e0b352f87da | OCC1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2OC)O)c2ccc(cc2)OC)[C@H](C([C@@H]1O)O)O | 26.789084 |
16f223fa5108b747dcaa36d83f20b082 | OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O | 24.747815 |
7cf5c6db37c0b3d15c3670b446d6a1a7 | OC[C@H]1OC([C@@H]([C@H]([C@@H]1O)O)O)[C@H]1Oc2ccccc2N(C1=O)O | 11.72277 |
e036badeaf02e6da62e201c804e0c794 | OCC1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2OC)O)c2ccc(c(c2)O)O)[C@H](C([C@@H]1O)O)O | 30.487887 |
813259a580fd563a16ad13cb847dd5a2 | OCC1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)OC)c2ccc(c(c2)O)OC)[C@H](C([C@@H]1O)O)O | 24.295673 |
0417c566f0994c33ef2047f6b3f6466e | CCCCCC(C=C)O | 8.908374 |
39c1e8770636625dfd91c073d0c47ac3 | CCCCCC(O[C@H]1OC(CO)[C@H](C([C@@H]1O)O)O)C=C | 14.567691 |
ec1f2c7540a68332148d2544504e7696 | CCCCCC(O[C@H]1OC(CO[C@H]2OC(CO)[C@H](C([C@@H]2O)O)O)[C@H](C([C@@H]1O)O)O)C=C | 17.039217 |
3ecbe3c8d56fda1367b6d7c9f4c50d18 | CCCCCC(O[C@H]1OC(CO[C@@]2(O)OC[C@H](C([C@@H]2O)O)O)[C@H](C([C@@H]1O)O)O)C=C | 17.877956 |
385903288c64776a7ee7030be4e9edad | CCCCCC(O[C@H]1OC(CO[C@H]2OC(CO[C@@]3(O)OC[C@H](C([C@@H]3O)O)O)[C@H](C([C@@H]2O)O)O)[C@H](C([C@@H]1O)O)O)C=C | 20.592533 |
2bfabbf14ff97062b3eeadec2f8f61c0 | C[C@@H](OC1OC(COS(=O)(=O)O)C(C(C1O)O)O)CC[C@H]1C(=CC(=O)CC1(C)C)C | 19.713133 |
436f5241cf2d4ef993e604df2e6ec11f | CC/C=C\CCOC1OC(CO)C(C(C1OC1OCC(C(C1O)O)O)O)O | 17.793317 |
557c1958c40678b4ea3ce82fe84925e7 | CC[C@@H](C(C)C)CC[C@H]([C@H]1CCC2[C@]1(C)CCC(C2C)[C@]1(C)CC[C@H](CC1)O[C@@H]1OC(CO)[C@@H](C([C@@H]1O)O)O)C | 22.343367 |
0e4f553e392af29b664a140db965e8eb | OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C=O)[C@@H]([C@H]([C@@H]1O)O)O.COc1cc(C=O)ccc1O | 14.998539 |
aa2fcd86676655542dc8fbbd532a925b | OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1C[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O | 24.504549 |
ec7f524c3b309b034dd3547d41feb9f0 | OC[C@H]1O[C@@H](OCCc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O | 20.109047 |
debb0d2cd4cb2e7cffcdd0bebe991265 | O=C(OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)/C=C/c1ccc(c(c1)O)O | 27.899805 |
df78e4af9884f499b6435f7c0dc72a47 | OCC1OC(O[C@@H](CC[C@H]2C(=CC(=O)CC2(C)C)C)C)C(C(C1O)O)O | 21.216556 |
ca872ff3786ce6aa5a07efed4c36c693 | COc1cc(NC(=O)[C@H](CC(=O)O)O)c(cc1OC)O | 4.75049 |
f96579ab31e9329baea3f194ea3296d1 | OCC1O[C@H](O[C@@H]2OC=CC3C2[C@@H](O)[C@@H]2[C@H]3O2)[C@H](C([C@@H]1O)O)O | 15.136196 |
03c30f4959a816d5ddf524ae4817411a | C=C1[C@@H]2CC[C@@H]3[C@]([C@H]1O)(C2)CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)O | 15.049983 |
609e0212754c4e835aa0e9f5d0cedd32 | OCC1O[C@H](O[C@@H]2OC=CC3C2[C@@H](CO)[C@H](C3)O)[C@H](C([C@@H]1O)O)O | 16.278464 |
1b62d42f7daea8385e54a094ad5abce9 | OCC1O[C@H](O[C@@H]2OC=CC3C2[C@@H](O)C[C@H]3O)[C@H](C([C@@H]1O)O)O | 16.253139 |
194cb294bf9b1e77b8d5769cf2acb0c8 | COc1cc(NC(=O)[C@H](C[C@@H](C(=O)O)N)O)c(cc1OC)O | 6.871491 |
3d7381100ff1467968c72d56afd0986b | CC(=O)O[C@H]1C[C@H]([C@@]2([C@]1(C)CC1=C(C)C(=O)C[C@H]1C(=CC2)C)O)C(C)C | 23.26101 |
24c1560c406f93e89b3f97af15aad3e7 | CC(=O)O[C@H]1C[C@@]([C@@H]2[C@]1(C)CC1=C(C)C(=O)C[C@H]1C(=CC2)C)(O)C(C)C | 18.133552 |
3392628881788c21f3f667a8942dc0ec | O=C1C[C@H]2O[C@@]2(C)[C@@]23CC(=O)C(=C3C[C@](C(=O)C[C@H]1C(C)(C)C)(O2)C)C | 14.4114 |
708de17ebb3c48bcfbb37fc6a75af3aa | CC([C@@H]1CC(=O)[C@@]2([C@@H]1CC=C(C)[C@H]1C(=C(C)C(=O)C1)C2)C)C | 12.93507 |
e64f6efa486c97d0397db20d2d971e61 | O=C(OCC1O[C@@H](Oc2cc(ccc2O)c2oc3cc(O)cc(c3c(=O)c2O[C@@H]2OC(C)[C@H]([C@@H](C2O)O)O)O)C([C@H]([C@@H]1O)O)O)/C=C/Cc1ccc(c(c1)O)O | 34.346969 |
a366b8ccb1d99ec5eab6e1189690647c | OCC1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O[C@@H]2OC(COC(=O)/C=C/Cc3ccc(c(c3)O)O)[C@H]([C@@H](C2O)O)O)O)C([C@H]([C@@H]1O)O)O | 33.620751 |
765147d5d077150075b4666b851a3970 | OC1[C@@H](OC([C@H]([C@@H]1O)O)CO[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O | 27.663871 |
503209e61cdedac83445d3157cb89f55 | CCCCCCCCCCCCC/C=C/CC/C=C/CC(C(NC(=O)CCCCCCCCCCC)CO)O | 13.593484 |
c0ff849e36df415dd362398453bd06a4 | CCOC(=O)O[C@H]1CC2C([C@@]1(O)OC(=O)OCC)[C@@](C)(OC=C2COC1OC(CO)C(C(C1O)O)O)OC(=O)CC(C)C | 22.362002 |
ce91fd9ce448feeee17e0d64e486084f | CCOC(=O)O[C@H]1CC2C([C@@]1(O)OC(=O)OCC)[C@@](C)(OC=C2COC1OC(CO)C(C(C1OC(=O)/C=C/c1ccc(cc1)O)O)O)OC(=O)CC(C)C | 26.735036 |
b64d47cff598eec309f7aff3de61d5e1 | CCOC(=O)O[C@H]1CC2C([C@@]1(O)OC(=O)OCC)[C@@](C)(OC=C2COC1OC(CO)C(C(C1OC(=O)/C=C\c1ccc(cc1)O)O)O)OC(=O)CC(C)C | 26.735036 |
a07f4b7d482ced5e95a6e76804ab8897 | OCC1OC(Oc2cc3oc(=O)ccc3cc2OC)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O | 16.687671 |
450b05d94392ac2a38c24a3f188aeb7c | CCOC(=O)c1cc(C(=O)OCC)c(nc1C)C | 4.678891 |
6d8afa8e27c3f9e3be706e4504f539b2 | COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC | 18.976658 |
ac6c6e04998404fc2f95146d2fc3a0ff | CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O | 24.151898 |
3b0ac0ef085dfa47babe745d648aa06e | Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O | 23.747979 |
8c1a172b922fb692f8d870f8c02a7408 | OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O | 20.988321 |
3dd19b4238a360bf126233842d54131f | OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O | 20.988321 |
374113c67c517ce3a5a7ffe5458f8a03 | Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O | 23.847313 |
dfeac6b59815daa2fe79277ba55f58d1 | O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C | 16.339418 |
bcd8c1482845ab88e6286f8af820de0b | OCC1O[C@@H](O[C@H]2CC3C([C@@]4(C2C[C@H](CC4)O[C@@H]2OC(CO)[C@H](C([C@@H]2O)O)O)C)CC[C@]2(C3CC3C2[C@@H](C2(O3)OC[C@@H](C[C@@H]2O)C)C)C)[C@H](C([C@@H]1O)O)O | 24.468824 |
5d95089a48db66403e8b21ee126a4de3 | OCC1O[C@@H](O[C@H]2CC[C@]3(C(C2)CCC2C3CC(=O)[C@]3(C2CC2C3[C@H](C)C3(O2)OC[C@@H](C[C@@H]3O)C)C)C)[C@H](C([C@H]1O[C@@H]1OC(CO)[C@H](C([C@@H]1O[C@@H]1OC(CO)[C@H](C([C@@H]1O)O)O)O[C@@H]1OC[C@H](C([C@@H]1O)O)O)O)O)O | 29.572195 |
104db4319990587b036e7aeb71f6dc5f | OCC1O[C@@H](O[C@H]2CC[C@]3(C(C2)CCC2C3CC(=O)[C@]3(C2CC2C3[C@H](C)C3(O2)OC[C@@H](C[C@@H]3O)C)C)C)[C@H](C([C@H]1O[C@@H]1OC(CO)[C@H](C([C@@H]1O[C@@H]1OC(CO)[C@H](C([C@@H]1O)O[C@@H]1OC[C@H](C([C@@H]1O)O)O)O)O[C@@H]1OC[C@H](C([C@@H]1O)O)O)O)O)O | 28.696482 |
bb22d5f2af19d608872f64a163416041 | OCC1O[C@@H](O[C@H]2CC[C@]3(C(C2)CCC2C3CC(=O)[C@]3(C2CC2C3[C@H](C)C3(O2)OC[C@@H](C[C@@H]3O)C)C)C)[C@H](C([C@H]1O[C@@H]1OC(CO)[C@H](C([C@@H]1O[C@@H]1OC(CO)[C@H](C([C@@H]1O)O)O)O[C@@H]1OC[C@H](C([C@@H]1O)OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O)O | 31.395747 |
1fb65783933b8509f7cfd632ebbf7531 | OCC1O[C@@H](OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(OC)CCC(CO[C@@H]3OC(CO)[C@H](C([C@@H]3O)O)O)C)C)C2)C)[C@H](C([C@H]1OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O | 33.871668 |
54334371567a9a249c8d030c119bc43d | OCC1O[C@@H](O[C@]2(O)C(CO)O[C@H]([C@H](C2O)O)OCC23CCC(CC2=CCC2C3CCC3(C2CC2C3C(C)C3(O2)CCC(=C)CO3)C)O)[C@H](C([C@H]1OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O[C@@H]1OC(CO)[C@@H](C([C@@H]1O)O)O)O | 26.158118 |
7269b6113d6ca5e353a2d485fdcb0733 | OCC1O[C@@H](OCC23CCC(CC2=CCC2C3CCC3(C2CC2C3C(C)C(O2)(OC)CCC(=C)CO[C@@H]2OC(CO)[C@H](C([C@@H]2O)O)O)C)O)[C@H](C([C@H]1OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O | 33.977466 |
f3952700b38c1caa0d9369482f15a978 | OCC1O[C@@H](O[C@]2(O)C(CO)O[C@H]([C@H](C2O)O)OC2CCC3([C@H](C2)CCC2C3CC(=O)C3(C2CC2C3C(C)C3(O2)CCC(CO3)C)C)C)[C@H](C([C@H]1O)O[C@@H]1OC(CO)[C@@H](C([C@@H]1O)O)O)OC1OC[C@H]([C@@H]([C@H]1O)OC1OC[C@H]([C@@H]([C@H]1O)O)O)O | 30.734516 |
03876f0cd0cd916ae56269c60fb2cdda | CCCCCCCCCCCCCCCCCCCCCCCCCC | 6.401971 |
343b16ed346a4f3267fe4bbd7b6eda3f | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C | 13.423612 |
bd9903ebfec1726373f65e99584d257f | CCCCCCCC/C=C\CCCCCCCC(=O)O | 0.992454 |
efe13646b328f625fe22d4ffb58fbd1c | CC(=O)O[C@@H]1CC[C@@]2(C)O[C@@H]2CC/C(=C/[C@H]2C(=C(C)C(=O)O2)CCC1=C)/C | 26.007973 |
94ee78b8d008219748756bf8c688e310 | CO[C@]1(C)CC/C=C(\C)/CCC2=C(C(=O)O[C@H]2/C=C(/CC[C@H]1O)\C)C | 22.179226 |
5ec2c142f781f6e312aaaba9d4418756 | C/C/1=C\CCC(=C)[C@H](O)CC/C(=C/[C@H]2C(=C(C)C(=O)O2)CC1)/C | 18.617915 |
62a8e7095991ab4d9b55864b1bd8d115 | C/C/1=C\CC[C@H](C)C(=O)CC/C(=C/[C@H]2C(=C(C)C(=O)O2)CC1)/C | 17.686296 |
5ca24564ab9451ac7d73018d5a7976dc | C/C/1=C\CC[C@@]2(C)O[C@@H]2CC/C(=C/[C@H]2C(=C(C)C(=O)O2)CC1)/C | 24.503744 |
39ef51d53f3cb16ebe0d49cc7582e8ff | C/C/1=C\CC[C@]2(C)O[C@H]2CC/C(=C/[C@@H]2C(=C(C)C(=O)O2)CC1)/C | 24.503744 |
d59190eef096efbf3a5789f72288c843 | C/C/1=C\CC[C@@](C)(O)C(=O)CC/C(=C/[C@@H]2C(=C(C)C(=O)O2)CC1)/C | 14.596822 |
89ee29bbc08e2c93b518da219d4598b4 | C/C/1=C\[C@H]2OC(=O)C(=C2CC[C@](/C=C/C[C@@](C(CC1)Cl)(C)O)(C)OC(=O)C)C | 23.368457 |
3e4dc0a2d93be5edb407dce7503538de | CCCCC1C(=O)C(=C(C1(O)/C=C/C(=O)OC)C)C | 12.903164 |
e0c9bf9f478300c2cecf0c7228936019 | OO[C@H]1CC[C@@]2(C)O[C@@H]2CC/C(=C/[C@@H]2C(=C(C)C(=O)O2)CCC1=C)/C | 23.047003 |
2aff6f97342c0ca38994cd15dc3fc945 | OO[C@]1(C)/C=C/C[C@@]2(C)O[C@@H]2CC/C(=C/[C@@H]2C(=C(C)C(=O)O2)CC1)/C | 19.586176 |
9c44d849625a65e779e6e8c65cf0ef10 | C/C/1=C\CC[C@]2(C)O[C@H]2CC/C(=C/[C@H]2C(=C(C)C(=O)O2)CC1)/C | 24.503744 |
513fa6be064d266e37f983443ee7fdaf | C/C/1=C\CC[C@](C)(O)[C@@H](O)CC/C(=C/[C@@H]2C(=C(C)C(=O)O2)CC1)/C | 20.945463 |
21256dd1fc8c9a8846a18c59184fa355 | C/C/1=C\CC[C@](C)(O)[C@H](O)CC/C(=C/[C@H]2C(=C(C)C(=O)O2)CC1)/C | 20.945463 |
7e9e9e7103dae2e739351d80b2f2f0b6 | CC(=O)O[C@H]1CC/C(=C/[C@@H]2OC(=O)C(=C2CC/C(=C/CC[C@@]1(C)O)/C)C)/C | 25.032196 |
68f553acdbaa67c0498ba8a03a54e527 | CCCC(=O)O[C@]1(C)CC[C@@H]([C@@H]2[C@H]1[C@@H]1O[C@H]2[C@@](C)(CC[C@@H]([C@@](C1)(C)O)O)OC(=O)C)C(C)C | 27.194035 |
e883e5859797c3b84098f3bce15d891c | CCCC(=O)O[C@]1(C)C[C@@H](O)[C@@H]([C@@H]2[C@H]1[C@H]1CC(=C)[C@@H](O)CC[C@@]([C@@H]2O1)(C)OC(=O)C)C(C)C | 28.849251 |
d24df3355270f3760688ae628f6fc832 | CC(=O)O[C@H]1CC[C@@](C)(O)[C@@H]2O[C@H](CC1=C)[C@@H]1[C@H]2[C@H](CCC1=C)C(C)C | 20.070854 |
3b740b8c82fd395f9e48d97a3e9500b8 | C=C1CC[C@@H]([C@@H]2[C@H]1[C@@H]1O[C@H]2[C@@]2(C)CC[C@@](C(=C)C1)(O2)O)C(C)C | 16.259125 |
0152f4bfc8c78857123cc13621201026 | CC(=O)O[C@]1(C)CC[C@@H]([C@@H]2[C@H]1[C@@H]1O[C@H]2[C@@]2(C)CC[C@@](C(=C)C1)(O2)O)C(C)C | 22.001135 |
fcb56d60a8a161eb7c41ac82993b0d1b | C=C1CC[C@@H]([C@@H]2[C@H]1[C@@H]1O[C@H]2[C@](C)(O)CC[C@@H]([C@@](C1)(C)O)O)C(C)C | 16.189662 |
f1cd9849afabc74ce8c5f55e8f3c1c1d | C=C1CC[C@@H]([C@@H]2[C@H]1[C@H]1CC(=C)[C@@H](O)CC[C@@]([C@@H]2O1)(C)O)C(C)C | 15.333059 |
6e81b41eb133ecab2d13576fb6fa17d9 | CC(=O)O[C@]1(C)CC[C@H](O)C(=C)C[C@H]2O[C@@H]1[C@@H]1[C@H](CCC(=C)[C@H]21)C(C)C | 18.853116 |
e9c034227c61890ef890c49abb0555bc | CC(=O)O[C@]1(C)CC[C@H](OC(=O)C)C(=C)C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(=C)CC[C@@H]1C(C)C | 23.06704 |
c8ebbfefabdac359f49927a7aeaa4efd | CC(=O)O[C@]1(C)CC[C@@H]([C@@H]2[C@H]1[C@H]1CC(C)[C@H]3O[C@]([C@@H]2O1)(C)CC3)C(C)C | 22.863665 |
5afe3674fb7f7dd3099616eba43fb582 | CC(=O)O[C@]1(C)CC[C@H](O)[C@@](C[C@H]2O[C@@H]1[C@@H]1[C@H](CC[C@@]([C@H]21)(C)OC(=O)C)C(C)C)(C)O | 23.400088 |
02c731ecb34be95bbb4d75165ef175f9 | CC(=O)O[C@]1(C)CC[C@H](O)C(=C)C[C@H]2O[C@@H]1[C@@H]1[C@@H](C(C)C)[C@H](O)C[C@@]([C@H]21)(C)OC(=O)C | 24.598871 |
7c88c839e260c05f85fbef6cf55eb654 | CO[C@H]1CC[C@@](C)(O)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1[C@H]2[C@H](CCC1=C)C(C)C | 17.533895 |
End of preview.
ANPDB Ersilia Molecular Predictions
Six CSV files containing computational predictions for 11,448 ANPDB SMILES,
generated with Ersilia models eos2gth, eos4rta, eos4zfy, eos7kpb,
eos7yti, and eos80ch. Each file has key, input (SMILES), and
model-specific endpoint columns. All files share the same key/SMILES set.
Collection: ANPDB Ersilia virtual-screening predictions
Ersilia citation: GitHub
Original data: https://african-compounds.org/anpdb/
ANPDB paper: https://doi.org/10.1093/nar/gkaf1186
Use and limits: Prioritization and exploratory cheminformatics only; predictions are not experimental measurements.
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