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Welcome to QSARtuna Documentation!
=====================================

Welcome to QSARtuna: QSAR using Optimization for Hyperparameter Tuning.

Build QSAR models with hyperparameters optimized by `Optuna <https://optuna.org/>`_.

.. toctree::
   :maxdepth: 2
   :caption: Documentation:

   Intro and Quick Start <README.md>
   Jupyter Notebook: Preprocessing Data for QSARtuna <notebooks/preprocess_data.ipynb>
   Jupyter Notebook: QSARtuna CLI Tutorial <notebooks/QSARtuna_Tutorial.ipynb>
   List of available ML algorithms <algorithms.rst>
   List of available molecular descriptors <descriptors.rst>
   List of available evaluation splits <splitters.rst>
   List of available data transform <transform.rst>
   List of available deduplicators <deduplicator.rst>


Development
-----------
* `Test report <_static/pytest/pytest/index.html>`_
* `Test coverage <_static/pytest/coverage/index.html>`_
* `Public release (3.1.3)  <https://github.com/MolecularAI/QSARtuna/>`_