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1. lacuna lacuna Public

   A lightweight Python tool for discovering cryptic binding pockets in proteins via conformational ensemble analysis; turning "undruggable" targets into actionable drug discovery candidates.

   Python

2. jwohlwend/boltz jwohlwend/boltz Public

   Official repository for the Boltz biomolecular interaction models

   Python 4k 833

3. google-deepmind/alphafold3 google-deepmind/alphafold3 Public

   AlphaFold 3 inference pipeline.

   Python 8.1k 1.2k

4. 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 259 24

5. chaidiscovery/chai-lab chaidiscovery/chai-lab Public

   Chai-1, SOTA model for biomolecular structure prediction

   Python 1.9k 275

6. baker-laboratory/RoseTTAFold-All-Atom baker-laboratory/RoseTTAFold-All-Atom Public

   Python 808 142