Datasets:

patimus-prime
/

smiles_L1_target

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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 missing columns ({'ECFP4'})

This happened while the csv dataset builder was generating data using

hf://datasets/patimus-prime/smiles_L1_target/smiles_l1.csv (at revision 653c9833ed68c4e37875262975638383fffdf8c9)

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 2011, in _prepare_split_single
                  writer.write_table(table)
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/arrow_writer.py", line 585, 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 2302, in table_cast
                  return cast_table_to_schema(table, schema)
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 2256, in cast_table_to_schema
                  raise CastError(
              datasets.table.CastError: Couldn't cast
              canonical_smiles: string
              L1_class_name: string
              -- schema metadata --
              pandas: '{"index_columns": [{"kind": "range", "name": null, "start": 0, "' + 521
              to
              {'canonical_smiles': Value(dtype='string', id=None), 'L1_class_name': Value(dtype='string', id=None), 'ECFP4': Value(dtype='string', id=None)}
              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 1321, 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 935, in convert_to_parquet
                  builder.download_and_prepare(
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1027, in download_and_prepare
                  self._download_and_prepare(
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1122, 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 1882, 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 2013, 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 missing columns ({'ECFP4'})
              
              This happened while the csv dataset builder was generating data using
              
              hf://datasets/patimus-prime/smiles_L1_target/smiles_l1.csv (at revision 653c9833ed68c4e37875262975638383fffdf8c9)
              
              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)

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canonical_smiles string	L1_class_name string	ECFP4 string
B.CP(c1ccccc1)c1ccc(O)cc1	['Transcription factor']	[0. 0. 0. ... 0. 0. 0.]
B.Oc1ccc(P(c2ccccc2)c2ccccc2)cc1	['Transcription factor']	[0. 0. 0. ... 0. 0. 0.]
BC#N.CN(C)CCCCCCN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(COCCn1cnc2c(N)ncnc21)OP(=O)(O)OP(=O)(O)O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OP(=O)(O)OP(=O)(O)O	['Enzyme']	[0. 1. 0. ... 0. 0. 0.]
BP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)OP(=O)(O)C(F)(F)P(=O)(O)O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(O)nc(N)nc32)C1)OP(=O)(O)C(F)(F)P(=O)(O)O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OC[C@@H]1CC[C@H](n2cc(C)c(=O)[nH]c2=O)O1)OP(=O)(O)C(F)(F)P(=O)(O)O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OC[C@@H]1CC[C@H](n2ccc(=O)[nH]c2=O)O1)OP(=O)(O)C(F)(F)P(=O)(O)O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OC[C@@H]1CC[C@H](n2ccc(N)nc2=O)O1)OP(=O)(O)C(F)(F)P(=O)(O)O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OC[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1)OP(=O)(O)C(F)(F)P(=O)(O)O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OC[C@@H]1CC[C@H](n2cnc3c(O)nc(N)cc32)O1)OP(=O)(O)C(F)(F)P(=O)(O)O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OC[C@H]1O[C@@H](n2c[n+](C)c3c([O-])nc(N)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2c[n+](C)c3c([O-])nc(N)nc32)[C@H](O)[C@@H]1O	['Other nuclear protein']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1F)OP(=O)(O)C(F)(F)P(=O)(O)O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])OP(=O)(O)C(F)(F)P(=O)(O)O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)CS1)OP(=O)(O)C(F)(F)P(=O)(O)O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)CS1)OP(=O)(O)C(F)(F)P(=O)(O)O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(F)(F)P(=O)(O)O	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)CP(=O)(O)O	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)CP(=O)(O)O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2cc(OC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(OC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
BP(=O)(OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
BP1(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O1)[C@@H]2O	['Unclassified protein']	[0. 0. 0. ... 0. 0. 0.]
BP1(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](OP(B)(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O1)[C@@H]2O	['Unclassified protein']	[0. 0. 0. ... 0. 0. 0.]
BP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O1)[C@@H]2O	['Unclassified protein']	[0. 0. 0. ... 0. 0. 0.]
B[P@@](=O)(OC[C@H]1O[C@@H](n2c[n+](C)c3c(O)nc(N)nc32)[C@H](O)[C@@H]1O)OP(=O)([O-])CP(=O)(O)O.N.N.N.N	['Other nuclear protein']	[0. 0. 0. ... 0. 0. 0.]
B[P@@](=O)(OC[C@H]1O[C@@H](n2c[n+](C)c3c(O)nc(N)nc32)[C@H](O)[C@@H]1O)OP(=O)([O-])CP(=O)([O-])O[P@](B)(=O)OC[C@H]1O[C@@H](n2c[n+](C)c3c(O)nc(N)nc32)[C@H](O)[C@@H]1O.N.N.N.N	['Other nuclear protein']	[0. 0. 0. ... 0. 0. 0.]
B[P@@](=O)(OC[C@H]1O[C@@H](n2c[n+](C)c3c(O)nc(N)nc32)[C@H](O)[C@@H]1O)OP(=O)([O-])OP(=O)(O)O.N.N.N.N	['Other nuclear protein']	[0. 0. 0. ... 0. 0. 0.]
B[P@@](=O)(OC[C@H]1O[C@@H](n2c[n+](C)c3c(O)nc(N)nc32)[C@H](O)[C@@H]1O)OP(=O)([O-])OP(=O)([O-])O[P@](B)(=O)OC[C@H]1O[C@@H](n2c[n+](C)c3c(O)nc(N)nc32)[C@H](O)[C@@H]1O.N.N.N.N	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
B[P@@](=O)(OC[C@H]1O[C@@H](n2cc(OC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)O	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
B[P@@](=O)(OC[C@H]1O[C@@H](n2cc(OC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
B[P@@](=O)(OC[C@H]1O[C@@H](n2cc(OC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(OC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)O	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(F)(F)P(=O)(O)O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)CP(=O)(O)O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)CP(=O)(O)O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
B[P@](=O)(OC[C@H]1O[C@@H](n2c[n+](C)c3c(O)nc(N)nc32)[C@H](O)[C@@H]1O)OP(=O)([O-])CP(=O)(O)O.N.N.N.N	['Other nuclear protein']	[0. 0. 0. ... 0. 0. 0.]
B[P@](=O)(OC[C@H]1O[C@@H](n2c[n+](C)c3c(O)nc(N)nc32)[C@H](O)[C@@H]1O)OP(=O)([O-])CP(=O)([O-])O[P@@](B)(=O)OC[C@H]1O[C@@H](n2c[n+](C)c3c(O)nc(N)nc32)[C@H](O)[C@@H]1O.N.N.N.N	['Other nuclear protein']	[0. 0. 0. ... 0. 0. 0.]
B[P@](=O)(OC[C@H]1O[C@@H](n2c[n+](C)c3c(O)nc(N)nc32)[C@H](O)[C@@H]1O)OP(=O)([O-])CP(=O)([O-])O[P@](B)(=O)OC[C@H]1O[C@@H](n2c[n+](C)c3c(O)nc(N)nc32)[C@H](O)[C@@H]1O.N.N.N.N	['Other nuclear protein']	[0. 0. 0. ... 0. 0. 0.]
B[P@](=O)(OC[C@H]1O[C@@H](n2c[n+](C)c3c(O)nc(N)nc32)[C@H](O)[C@@H]1O)OP(=O)([O-])OP(=O)(O)O.N.N.N.N	['Other nuclear protein']	[0. 0. 0. ... 0. 0. 0.]
B[P@](=O)(OC[C@H]1O[C@@H](n2c[n+](C)c3c(O)nc(N)nc32)[C@H](O)[C@@H]1O)OP(=O)([O-])OP(=O)([O-])O[P@@](B)(=O)OC[C@H]1O[C@@H](n2c[n+](C)c3c(O)nc(N)nc32)[C@H](O)[C@@H]1O.N.N.N.N	['Other nuclear protein']	[0. 0. 0. ... 0. 0. 0.]
B[P@](=O)(OC[C@H]1O[C@@H](n2c[n+](C)c3c(O)nc(N)nc32)[C@H](O)[C@@H]1O)OP(=O)([O-])OP(=O)([O-])O[P@](B)(=O)OC[C@H]1O[C@@H](n2c[n+](C)c3c(O)nc(N)nc32)[C@H](O)[C@@H]1O.N.N.N.N	['Other nuclear protein']	[0. 0. 0. ... 0. 0. 0.]
B[P@](=O)(OC[C@H]1O[C@@H](n2cc(OC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)O	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
B[P@](=O)(OC[C@H]1O[C@@H](n2cc(OC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
B[P@](=O)(OC[C@H]1O[C@@H](n2cc(OC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(OC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(F)(F)P(=O)(O)O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)CP(=O)(O)O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)CP(=O)(O)O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
B[PH](O)(OC[C@H]1OC(n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
B[PH](O)(OC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
Bc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCN(c4cc(C)ncn4)CC3)CC2)cc1	['Transporter']	[0. 0. 0. ... 0. 0. 0.]
Br	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
Br.Br.Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCNCCCCNCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
Br.Br.Br.CC(=N)Nc1ccc(CNCc2cccc(C(C)=N)c2)cc1	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
Br.Br.Br.CCCN(C)CCc1csc(N2CCN(CCC)CC2)n1	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
Br.Br.Br.CCCN1CCN(c2nc(CCN(C)C)cs2)CC1	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
Br.Br.Br.CCCN1CCN(c2nc(CCN(C)CCCCCc3ccccc3)cs2)CC1	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
Br.Br.Br.CCCN1CCN(c2nc(CCN(C)CCCCc3ccccc3)cs2)CC1	['Membrane receptor']	[0. 0. 0. ... 1. 0. 0.]
Br.Br.Br.CCCN1CCN(c2nc(CCN(C)CCCc3ccccc3)cs2)CC1	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
Br.Br.Br.CCCN1CCN(c2nc(CCN(C)CCc3ccccc3)cs2)CC1	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
Br.Br.Br.CCCN1CCN(c2nc(CCN(C)Cc3ccccc3)cs2)CC1	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
Br.Br.Br.CCCN1CCN(c2ncc(CCN(C)CCc3ccc(C)cc3)s2)CC1	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
Br.Br.Br.CCCN1CCN(c2ncc(CCN(C)CCc3ccccc3)s2)CC1	['Membrane receptor']	[0. 0. 0. ... 0. 0. 0.]
Br.Br.Br.N=C(CN)Nc1cccc(CN)c1	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
Br.Br.Br.N=C(N)SCc1cc(CSC(=N)N)c(Br)c(CSC(=N)N)c1Br	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
Br.Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCCNCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
Br.Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCNCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
Br.Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCNCCNCCN1C(=O)c2cccc3cccc(c23)C1=O	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
Br.Br.C/C(=N/NC(=N)N)c1ccc(CNC(=O)N(Cc2ccc(/C(C)=N/NC(=N)N)cc2)N=O)cc1	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
Br.Br.C/C(=N/NC(=N)N)c1ccc(NC(=O)NCc2ccc(/C(C)=N/NC(=N)N)cc2)cc1	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]
Br.Br.C/C(=N\NC(=N)N)c1ccc(CNC(=O)NCc2ccc(/C(C)=N/NC(=N)N)cc2)cc1	['Enzyme']	[0. 0. 0. ... 0. 0. 0.]

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