.. _notebooks:

Jupyter Notebook Examples
=========================

Chemprop's usage within Python scripts is also illustrated by the Jupyter notebooks on the following pages.


.. toctree::
    :maxdepth: 1
    :hidden:

    training
    predicting 
    training_classification
    training_regression_multicomponent
    predicting_regression_multicomponent
    training_regression_reaction
    predicting_regression_reaction
    multi_task
    hpopting
    mpnn_fingerprints
    active_learning
    transfer_learning
    chemeleon_foundation_finetuning
    uncertainty
    interpreting_monte_carlo_tree_search
    shapley_value_with_customized_featurizers
    extra_features_descriptors
    training_NLogProbEnrichment
    use_featurizer_with_other_libraries
    convert_v1_to_v2
    mol_atom_bond
    constrained_mol_atom_bond