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openfe

Here are 2 public repositories matching this topic...

OpenFreeEnergy / kartograf

This package contains tools for setting up hybrid-topology FE calculations

python free-energy-calculations hybrid-topology openfe atom-mapping

Updated Dec 20, 2024
Python

OpenFreeEnergy / konnektor

Algorithms for various Network Layouts and Tooling for planning FE Calculations

python free-energy-calculations network-planning openfe

Updated Dec 4, 2024
Jupyter Notebook

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