Dockq

* 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

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

Change log

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

Change log

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

Change log
* Bugfix: printing full vs. `--short` results gave inconsistent results

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**: https://github.com/bjornwallner/DockQ/compare/v1.0...v2.0