chainer_chemistry.dataset.splitters.ScaffoldSplitter

class chainer_chemistry.dataset.splitters.ScaffoldSplitter[source]

Class for doing data splits by chemical scaffold.

Referred Deepchem for the implementation, https://git.io/fXzF4

__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.