Model selection

Classes for efficient hyperparameter optimization of fingerprint-based models.

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Hyperparameter optimization:

FingerprintEstimatorGridSearch	Exhaustive search over specified hyperparameter values for a pipeline of a molecular fingerprint and scikit-learn estimator.
FingerprintEstimatorRandomizedSearch	Randomized search over specified hyperparameter distributions for a pipeline of a molecular fingerprint and scikit-learn estimator.

Splitters:

butina_train_test_split	Split using Taylor-Butina clustering.
butina_train_valid_test_split	Split using Taylor-Butina clustering.
maxmin_train_test_split	Split using MaxMin algorithm.
maxmin_train_valid_test_split	Split using MaxMin algorithm.
randomized_scaffold_train_test_split	Split using randomized groups of Bemis-Murcko scaffolds.
randomized_scaffold_train_valid_test_split	Split using randomized groups of Bemis-Murcko scaffolds.
scaffold_train_test_split	Split using groups of Bemis-Murcko scaffolds.
scaffold_train_valid_test_split	Split using groups of Bemis-Murcko scaffolds.