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@AnnaKravchenko AnnaKravchenko released this 19 Aug 09:41
· 77 commits to main since this release
2026.8.0
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Learn about vigilant mode.

HADDOCK3 2026.8.0

Changes since 2026.7.0.

馃З New Modules

  • Added thedeeprank scoring module - this module scores complexes using deeprank-gnn-esm, a graph neural network that predicts the fraction of native contacts (fnat) between two chains of an interface (#1480)
  • Added thernascan analysis module - this module performs a mutagenesis scan of each RNA base in the interface, following short energy minimisation, and outputs the difference in HADDOCK score between wild-type and mutated models (#1632)

馃摎 New notebooks

  • HADDOCK3 basic protein-DNA notebook (#1629)
  • HADDOCK3 basic protein-glycan notebook (#1630)

馃 Bug Fixes

  • Corrected ranking in caprieval for reverse sorting - now seletop is adapted to deeprank output (#1622, #1623)
  • Fixed gen_archive crash on non-local filesystems (#1627)
  • Added missing improper for HYP (#1663)
  • Fixed chirality detection by adding (if needed) and keeping HA for all residues (#1637)

馃Ч Maintenance

  • Added ctrl-c ctrl-v guidelines (#1635)
  • Added workflow module ordering validation (#1651)

Full Changelog: 2026.7.0...2026.8.0

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