load_chembl2034_ki#

skfp.datasets.moleculeace.load_chembl2034_ki(data_dir: str | PathLike | None = None, as_frame: bool = False, verbose: bool = False, force_update: bool = False) → DataFrame | tuple[list[str], ndarray]#

Load the ChEMBL2034 Ki dataset.

The task is to predict the inhibitor constant (Ki) of molecules against the Glucocorticoid receptor target [1] [2].

Tasks

1

Task type

regression

Total samples

750

Recommended split

activity_cliff

Recommended metric

RMSE
Parameters:

  • data_dir ({None, str, path-like}, default=None) – Path to the root data directory. If None, currently set scikit-learn directory is used, by default $HOME/scikit_learn_data.

  • as_frame (bool, default=False) – If True, returns the raw DataFrame with columns: “SMILES”, “label”. Otherwise, returns SMILES as list of strings, and labels as a NumPy array (1D integer binary vector).

  • verbose (bool, default=False) – If True, progress bar will be shown for downloading or loading files.

  • force_update (bool, default=False) – If True, always re-download the dataset from HuggingFace Hub, even if it is already present locally. If False, the dataset is downloaded only if it is not yet available locally.

Returns:

data – Depending on the as_frame argument, one of: - Pandas DataFrame with columns: “SMILES”, “label” - tuple of: list of strings (SMILES), NumPy array (labels)

Return type:

pd.DataFrame or tuple(list[str], np.ndarray)

References

Examples

>>> from skfp.datasets.moleculeace import load_chembl2034_ki
>>> dataset = load_chembl2034_ki()
>>> dataset  
(['CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccsc1)Oc1ccc(F)cc1-3, ..., 'NS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NCCO2'], \
array([-1.924, ..., -3.1]))

>>> dataset = load_chembl2034_ki(as_frame=True)
>>> dataset.head() 
                                              SMILES        Ki
0  CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccsc1)Oc1ccc(... -1.924279
1  CCc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=... -2.431364
2  CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1N(C)C)O... -2.692847
3  CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1c(F... -2.506505
4  CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4... -1.120574