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Add Boltz existing pose scoring#3

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SergeiNikolenko merged 9 commits into
mainfrom
boltz-existing-pose-scoring-v2
Apr 29, 2026
Merged

Add Boltz existing pose scoring#3
SergeiNikolenko merged 9 commits into
mainfrom
boltz-existing-pose-scoring-v2

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Summary

  • Add python -m abcfold.boltz.score_existing for scoring existing PDB/mmCIF complexes and receptor+SDF ligand poses.
  • Support optional Boltz2 affinity scoring on supplied coordinates with --affinity, without running diffusion sampling.
  • Document confidence scoring, affinity scoring, fixed-receptor SDF pose scoring, and --reuse_trunk usage.

Validation

  • python3 -m py_compile abcfold/boltz/score_existing.py
  • ruff check abcfold/boltz/score_existing.py
  • micromamba run -n abcfold-boltz-py311 python -m abcfold.boltz.score_existing --help
  • CUDA smoke on Lobachevsky, DEKOIS2 cdk2 receptor + SDF pose with --affinity: wrote confidence and affinity outputs in 45.64s.
  • CUDA smoke on Lobachevsky, HEDGEHOG first 5 filtered SDF poses with --affinity: wrote enriched score CSV in 54.82s.

@SergeiNikolenko SergeiNikolenko force-pushed the boltz-existing-pose-scoring-v2 branch from d24f05e to d70a67c Compare April 28, 2026 09:20
@SergeiNikolenko SergeiNikolenko merged commit 2b57faf into main Apr 29, 2026
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@SergeiNikolenko SergeiNikolenko deleted the boltz-existing-pose-scoring-v2 branch April 29, 2026 17:54
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