load_chembl4792_ki#

skfp.datasets.moleculeace.load_chembl4792_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 ChEMBL4792 Ki dataset.

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

Tasks

1

Task type

regression

Total samples

1471

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_chembl4792_ki
>>> dataset = load_chembl4792_ki()
>>> dataset  
(['CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Cl)[C@H](c2ccccc2)O1, ..., 'CC(/C=C/c1ccccc1)=N/Nc1nc(Nc2ccccc2)nc(-n2nc(C)cc2C)n1'], \
array([-0.8, ..., -4.25]))

>>> dataset = load_chembl4792_ki(as_frame=True)
>>> dataset.head() 
                                              SMILES        Ki
0  CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Cl)[C@H](c2cc... -0.800029
1  Cc1cc(Br)ccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1cc... -1.599992
2  Cc1ccc(Cl)c(NC(=O)N[C@H]2COC(C)(C)O[C@H]2c2ccc... -1.800029
3  Cc1ccc(NC(=O)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)c... -2.099991
4  CC1(C)OC[C@H](NC(=O)Nc2cc(Cl)ccc2Cl)[C@H](c2cc... -1.800029