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Welcome to oximachinerunner's documentation!
============================================

This package can be used to estimate the oxidation states of metals in a structure using a machine learning model. This model was developed to predict the oxidation states of metal cations in MOFs.

Technical details and case studies are discussed in our preprint

Jablonka, Kevin Maik; Ongari, Daniele; Moosavi, Seyed Mohamad; Smit, Berend (2020): Using Collective Knowledge to Assign Oxidation States. ChemRxiv. Preprint. https://doi.org/10.26434/chemrxiv.11604129.v1

Contents
---------
.. toctree::
   :maxdepth: 3

   getting_started
   tutorials
   api

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

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