DockQ v2.1.3

• Bugfix: heuristics for distance calculation increased to accommodate NA-NA complexes
• Bugfix: extracting correct residue name from NA
• Bugfix: force order of backbone atoms to be consistent

DockQ v2.1.2

• Better error handling
• Fixed inconsistencies in outputs
• Including option to write results to json output
• Now also on PyPI

DockQ v2.1.1

Change log

• LRMSD for small molecule ligands is now pocket-aligned rather than receptor-aligned
• Small improvements and bugfixes

DockQ v2.1

Change log

• Now possible to score small molecules (ligand RMSD on superimposed receptors)
• Small improvements and bugfixes

DockQ v2.0.1

Change log

• Bugfix: printing full vs. --short results gave inconsistent results

v2.0

Change log

• Automatic mapping of chains between model and native
• Automatic scoring of multiple interfaces at the same time
• pip installable, DockQ is now importable library. No need to compile external tools or run ancillary scripts
• cython implementation is ~2-10x faster depending on the scenario
• Transparent handling of mmCIF files, .gz files
• multithreading now available to score multiple interfaces at the same time
• Better flags to handle chain mapping
• Various bugfixes

Full Changelog: v1.0...v2.0

v1.0

Initial release