HADDOCK3 - modular integrative modelling software
Authors/Creators
- 1. Zymvol
- 2. @UtrechtUniversity
- 3. Utrecht University
- 4. Netherlands eScience center
- 5. @haddocking
- 6. @zymvol
- 7. Netherlands eScience Center
Description
Bug Fixes • Fixed incorrect handling of hetero atoms during CAPRI evaluation, ensuring accurate scoring. • Corrected preprocessing when splitting structures containing MODEL records to avoid malformed inputs. • Added the correct type handling for the seed option in the random_removal command to prevent runtime errors. • Restored missing NGA glycan parameters, resolving issues with glycan-containing systems. • Added a missing example to resolve a reported workflow issue affecting several refinement modules.
Enhancements • Added automated topology/parameter generation for unknown small molecules, simplifying preparation of new ligands. • Implemented interface-ligand RMSD–based clustering for protein–ligand examples, improving analysis of docking results. • Added a runtime fallback to the local scheduler when GRID resources are unavailable, improving execution robustness.
Examples and Documentation • Added new examples demonstrating workflows and resolving previously reported usage issues. • Expanded example coverage for protein–ligand clustering workflows.
Notes
Files
haddocking/haddock3-2026.03.0.zip
Files
(22.0 MB)
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Additional details
Related works
- Is supplement to
- Software: https://github.com/haddocking/haddock3/tree/2026.03.0 (URL)
Software
- Repository URL
- https://github.com/haddocking/haddock3