.. Chemprop documentation master file, created by
   sphinx-quickstart on Wed Aug 23 22:52:52 2023.
   You can adapt this file completely to your liking, but it should at least
   contain the root `toctree` directive.

Welcome to Chemprop's documentation!
====================================

This website contains documentation for Chemprop, a PyTorch-based framework for training and evaluating message-passing neural networks (MPNNs) for molecular property prediction. The package was originally developed for :footcite:t:`chemprop_theory` and further described in :footcite:t:`chemprop_software`.

To get started with Chemprop, check out the :ref:`quickstart` page, and for more detailed information, see the :ref:`installation`, :ref:`tutorial`, and :ref:`notebooks` pages.

.. note::
    Chemprop recently underwent a ground-up rewrite and new major release (v2.0.0). A helpful transition guide from Chemprop v1 to v2 can be found `here <https://docs.google.com/spreadsheets/u/3/d/e/2PACX-1vRshySIknVBBsTs5P18jL4WeqisxDAnDE5VRnzxqYEhYrMe4GLS17w5KeKPw9sged6TmmPZ4eEZSTIy/pubhtml>`_. This includes a side-by-side comparison of CLI argument options, a list of which arguments will be implemented in later versions of v2, and a list of changes to default hyperparameters.

If you use Chemprop to train or develop a model in your own work, we would appreciate if you cite the following papers:

.. footbibliography::

.. toctree::
    :maxdepth: 1
    :caption: Contents:

    quickstart
    installation
    tutorial/cli/index
    tutorial/python/index
    notebooks
    cmd

Indices and tables
==================

* :ref:`genindex`
* :ref:`modindex`
* :ref:`search`