load_chembl262_ki#

skfp.datasets.moleculeace.load_chembl262_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 ChEMBL262 Ki dataset.

The task is to predict the inhibitor constant (Ki) of molecules against the Glycogen synthase kinase-3 beta target [1] [2].

Tasks

1

Task type

regression

Total samples

856

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_chembl262_ki
>>> dataset = load_chembl262_ki()
>>> dataset  
(['Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1, ..., 'CC(C)(C#N)c1cccc(-c2ccnc3[nH]ccc23)n1'], \
array([-1.301, ..., -2.322]))

>>> dataset = load_chembl262_ki(as_frame=True)
>>> dataset.head() 
                                              SMILES       Ki
0      Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1 -1.30103
1  Cc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)c(-c3c... -1.30103
2  Cc1ccc2c(-c3ccnc(Nc4ccc(F)c(F)c4)n3)c(-c3ccc(F... -1.00000
3  Cc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3ccc... -1.00000
4  Cc1ccc2c(-c3ccnc(Nc4ccc(Cl)c(C(F)(F)F)c4)n3)c(... -1.69897