konnektor
=========

**konnektor** is a Python library for planning, modifying, and analyzing free energy transformation networks.

If you're looking for a tool to perform free energy calculations, check out `openfe <https://docs.openfree.energy/en/latest/>`_, which uses **konnektor**!

In addition to network planning algorithms, **konnektor** includes tooling for:
   - Network modification, such as concatenating networks or deleting edges.
   - Network analysis, including calculating graph scores, getting the connectivities of network nodes, or calculating the network robustness.
   - Network visualization tools and an interactive network visualization widget for use in IPython environments, such as jupyter notebooks.

Check out our article on **konnektor** in the Journal of Chemical Information and Modeling: `Konnektor: A Framework for Using Graph Theory to Plan Networks for Free Energy Calculations <https://pubs.acs.org/doi/10.1021/acs.jcim.4c01710>`_.

You can also find our pre-print on `ChemRxiv <https://chemrxiv.org/engage/chemrxiv/article-details/66d9b574cec5d6c1423643e4>`_.

.. toctree::
   :maxdepth: 2
   :caption: Contents:

   installation
   tutorials/index
   guide/index
   api
   CHANGELOG