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1. ProteinTensor ProteinTensor Public

   AI-native tensor format (.ptt) for protein-structure ML. Convert a structure or sequence once; load backbone, MSA, ESM embeddings, sparse pair features, and ligands with zero parsing. Feeds AlphaFo…

   Python 1

2. lacuna lacuna Public

   Cryptic binding pocket discovery from conformational ensembles. Open-source, reproducible, size-robust benchmarks against fpocket, PocketMiner and CryptoBench.

   Python 2

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

   AlphaFold 3 inference pipeline.

   Python 8.3k 1.3k

4. jwohlwend/boltz jwohlwend/boltz Public

   Official repository for the Boltz biomolecular interaction models

   Python 4.1k 857

5. 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 264 26

6. rowansci/openconf rowansci/openconf Public

   Python 77 6