Releases: cctbx/cctbx_project
Releases · cctbx/cctbx_project
2024.4
- Added mmtbx.holton_geometry_validation tool
- Removed unused or not maintained tools in mmtbx
- Fixed bug in PDB remediator for RNA
- Added ability to add water with alternative conformations
2024.3
- Fixed loggraph output in xtriage
- Added initial clashscore2 that uses reduce2 and probe2
- Clean up MolProbity and clashscore code
- Clean up Polder maps code
- Added option to use pyopengl in gltbx if available
2024.2
- Improved handling of writing models in mmCIF or PDB formats
- Speedups to reduce2 and probe2
2024.1
- Added checks to see if a model can be outupt in the PDB format
- Added custom scattering factors support to fmodel
- Reogranize fmodel PHIL
- Fixed boost::timer deprecation
2023.12
- Fixed bug in model_vs_sequence
- Updated suitename analysis to ignore DNA
- Fixed bug where mask parameters were not propagated in f_model
2023.11
- Initial support for longer alternate locations
- Added some support functions for quantum refinement
- Bug fixes and improvements to cctbx.HKLviewer
- Improved handling of rotable hydrogens
2023.10
- Improvements to reduce2
- More improvements for handling long residue names
- Improvments to mosaic bulk solvent model
- Fixed bug in CCTBXParser that did not show one label being parsed
- Added option to customize DataManager PHIL in ProgramTemplate
- Initial support for Python 3.12
2023.9
- Added initial support for longer residue names
- Updated lists of modified amino and nucleic acids
- Generalized wilson_plot to neutron and elecron scattering tables
2023.8
- Added JSON output to MolProbity structure validation scripts
- Added support for segID when converting between PDB and mmCIF formats
- Fixed bug in CCTBXParser where a file could be processed more than once
- Reorganized restraints based on quantum mechanics
2023.7
- Initial support for handling longer residue names in mmCIF
- Improved handling of real-space maps with unexpected metadata for the
origin and cell angles
- Improvements to reduce2 and probe2
- Reorganization of quantum mechanical restraints
