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Rename Boltz utility commands#6

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SergeiNikolenko merged 1 commit into
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rename-boltz-utilities
Apr 29, 2026
Merged

Rename Boltz utility commands#6
SergeiNikolenko merged 1 commit into
mainfrom
rename-boltz-utilities

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@SergeiNikolenko

@SergeiNikolenko SergeiNikolenko commented Apr 29, 2026

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Summary

  • rename the existing-pose scoring CLI to boltz-affinity
  • rename the crystal-pocket docking CLI to boltz-dock
  • update README/docs, doc filenames, default output names, and entrypoint tests

Speed notes

  • boltz-affinity skips Boltz diffusion and is the fast path for already-built poses.
  • boltz-dock still runs Boltz diffusion; it constrains the receptor/pocket but should not be presented as a scoring-fast path.
  • On gauss, a valid 1HTB micro-run with 1 sample / 1 recycle / 20 sampling steps took 64s for unconstrained Boltz and 69s for boltz-dock.
  • A cold boltz-affinity score of an existing Boltz CIF took 63s; batch scoring is expected to benefit from avoiding diffusion and from --reuse_trunk for same-topology poses.

Tests

  • UV_CACHE_DIR=/private/tmp/uv-cache-abcfold uv run --extra test python -m pytest tests/test_boltz_entrypoints.py tests/test_boltz_dock_crystal.py -q
  • UV_CACHE_DIR=/private/tmp/uv-cache-abcfold uv run --reinstall-package abcfold boltz-affinity --help
  • UV_CACHE_DIR=/private/tmp/uv-cache-abcfold uv run boltz-dock --help

@SergeiNikolenko SergeiNikolenko merged commit 539172f into main Apr 29, 2026
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@SergeiNikolenko SergeiNikolenko deleted the rename-boltz-utilities branch April 29, 2026 18:18
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