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1. sokrypton/ColabFold sokrypton/ColabFold Public

   Making Protein folding accessible to all!

   Jupyter Notebook 3k 757

2. NVIDIA-BioNeMo/nvMolKit NVIDIA-BioNeMo/nvMolKit Public

   A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, and geometry relaxation.

   Cuda 282 29

3. Novel-Therapeutics/boltz-community Novel-Therapeutics/boltz-community Public

   Forked from jwohlwend/boltz

   Community-maintained Boltz fork with bug fixes, broader compatibility, and CI.

   Python 72 11

4. KhondamirRustamov/FoldCraft KhondamirRustamov/FoldCraft Public

   Fold Conditioned protein design pipeline based on AF2Multimer Hallucination

   Python 56 9

5. Novel-Therapeutics/gpuff Novel-Therapeutics/gpuff Public

   GPU-accelerated UFF conformer optimization using PyTorch

   Python 3