chainer_chemistry.datasets.tox21.get_tox21¶

chainer_chemistry.datasets.tox21.get_tox21(preprocessor=None, labels=None, return_smiles=False, train_target_index=None, val_target_index=None, test_target_index=None)[source]¶

Downloads, caches and preprocesses Tox21 dataset.

Parameters:

preprocesssor (BasePreprocessor) – Preprocessor. This should be chosen based on the network to be trained. If it is None, default AtomicNumberPreprocessor is used.
labels (str or list) – List of target labels.
return_smiles (bool) – If set to True, smiles array is also returned.
train_target_index (list or None) – target index list to partially extract train dataset. If None (default), all examples are parsed.
val_target_index (list or None) – target index list to partially extract val dataset. If None (default), all examples are parsed.
test_target_index (list or None) – target index list to partially extract test dataset. If None (default), all examples are parsed.

Returns:

The 3-tuple consisting of train, validation and test datasets, respectively. Each dataset is composed of features, which depends on preprocess_method.