chainer_chemistry.datasets.qm9.get_qm9¶

chainer_chemistry.datasets.qm9.get_qm9(preprocessor=None, labels=None, return_smiles=False, target_index=None)[source]¶

Downloads, caches and preprocesses QM9 dataset.

Parameters:

preprocessor (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.
target_index (list or None) – target index list to partially extract dataset. If None (default), all examples are parsed.

Returns:

dataset, which is composed of features, which depends on preprocess_method.