load_cyp3a4_substrate_carbonmangels#
- skfp.datasets.tdc.adme.load_cyp3a4_substrate_carbonmangels(data_dir: str | PathLike | None = None, as_frame: bool = False, verbose: bool = False) DataFrame | tuple[list[str]] | ndarray #
Load the CYP3A4 subset of Substrate Carbon-Mangels dataset.
CYP3A4 is an important enzyme in the body, mainly found in the liver and in the intestine. It oxidizes small foreign organic molecules (xenobiotics), such as toxins or drugs, so that they can be removed from the body [1] [2] [3]. Substrates are drugs that are metabolized by the enzyme. The task is to predict whether a molecule is a substrate to CYP3A4.
All Substrate Carbon-Mangels subsets:
This dataset is a part of “metabolism” subset of ADME tasks.
Tasks
1
Task type
classification
Total samples
670
Recommended split
scaffold
Recommended metric
AUROC
- 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.
- 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