chainer_chemistry.dataset.splitters.ScaffoldSplitter¶
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class
chainer_chemistry.dataset.splitters.
ScaffoldSplitter
[source]¶ Class for doing data splits by chemical scaffold.
Referred Deepchem for the implementation, https://git.io/fXzF4
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__init__
()¶ Initialize self. See help(type(self)) for accurate signature.
Methods
k_fold_split
(dataset, k)train_valid_split
(dataset, smiles_list[, …])Split dataset into train and valid set. train_valid_test_split
(dataset, smiles_list)Split dataset into train, valid and test set. -