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@amjjbonvin amjjbonvin released this 09 Jul 20:01
· 211 commits to main since this release
2026.7.0
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HADDOCK3 2026.7.0

Changes since 2026.5.0.

⚠️ Breaking Changes

  • Dropped support for Python 3.9. The minimum required version is now Python 3.10 (supported up to 3.14).

🧩 New Modules

  • Re-added the gdock sampling module — GA-based rigid-body docking sampling is available again.
  • New caprifilter module for filtering models on CAPRI criteria. Shared CAPRI calculation logic was moved into libcapri and is now reused by both caprieval and caprifilter. (#1550)

🧬 Molecule & Force-field Support

  • Added support for 1-O-methyl-2-N-Acetyl-α-D-galactopyranose (NGM). (#1608)
  • Added support for 1-O-methyl-2-N-Acetyl-α-D-glucopyranose (NAA). (#1593)
  • Added support for O1-methylated NAG. (#1579)
  • Added support for O-glycosylated serine. (#1577)
  • Added support for glucosamine (GCS). (#1559)
  • Corrected the net charge for O1-methylated NAM. (#1586)

Bug Fixes

  • Fixed cgtoaa reading of CG-to-AA restraints. (#1592)
  • Avoid potential double cyclic bonds in ACE-CYS cyclisation. (#1564)
  • Cosmetic fix in support of custom symmetry restraints. (#1563)
  • Removed an unused guard for the "previous module produced iterable" case. (#1604)

Maintenance, Docs & CI

  • Clearer configuration errors — repeated modules in mixed-format TOML config files now raise an explicit error instead of being silently dropped. (#1616)
  • Reorganized and cleaned up documentation: full-URL links, page redirects, refreshed module titles, and improved contribution guides.
  • Added AI-POLICY.md, updated CONTRIBUTING.md and the pull-request template, and integrated Claude-based code review into CI.
  • CI improvements: uv installation, changed-file filters, and Docker build filter tweaks.
  • Dependency bumps: hypothesis, coverage, pytest (9.1.1), plotly (6.8.0), fastapi (0.138.2).
  • Marimo notebook updates and additional test coverage.

Full Changelog: 2026.5.0...2026.7.0

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