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google-deepmind / alphafold3

AlphaFold 3 inference pipeline.

Python 5,947 717 Updated Jan 31, 2025

forlilab / Meeko

Interface for AutoDock, molecule parameterization

Python 219 51 Updated Jan 30, 2025

OpenFreeEnergy / openfe

The Open Free Energy toolkit

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mqcomplab / bitbirch

BitBIRCH clustering algorithm

Python 39 14 Updated Dec 5, 2024