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── 99105 repos indexed ── | filtered by tag: #nanobody-design
HannesStark/boltzgen ★ 1055 254 APPLICATION

BoltzGen is a deep learning pipeline for computational protein and peptide binder design. It provides a command-line interface (boltzgen) that orchestrates a multi-step workflow: diffusion-based backbone generation, inverse folding (sequence design given structure), folding with Boltz-2, affinity prediction, analysis, and filtering/ranking of designs. The system supports diverse protocols including protein, peptide, nanobody, antibody, and small-molecule targeting, with extensive conditioning options like binding sites, disulfide bonds, cyclization, and per-residue constraints. The codebase is structured as a Python package with modular components for data parsing (YAML design specs, mmCIF/PDB), featurization, tokenization, cropping, and model layers (pairformer, attention, diffusion, inverse folding). It includes training pipelines with Hydra configuration, PyTorch Lightning, and validation splits. While primarily an application, it also contains research-grade example datasets and a Jupyter notebook for filtering, reflecting its origin in a bioRxiv publication. The architecture is well-organized but shows some technical drift (hardcoded paths, print statements, broad exception handling) and dependency on specific CUDA versions.

RATING: 7.9/10 MAINT: active DRIFT: medium
▸ 5 reusable components found
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