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, 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.

You can also find our pre-print on ChemRxiv.