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OpenFreeEnergy / konnektor

Algorithms for various Network Layouts and Tooling for planning FE Calculations
https://konnektor.readthedocs.io/
MIT License
14 stars 3 forks source link

Charge Group - Grug Clustering #26

Closed RiesBen closed 6 months ago

RiesBen commented 7 months ago

same pattern as: https://github.com/OpenFreeEnergy/konnektor/blob/main/src/konnektor/network_tools/cluster_molecules.py