Releases: cctbx/cctbx_project
Releases · cctbx/cctbx_project
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
2023.6
- Basic space group check when reading mmCIF
- Fix hybrid36 output in mmCIF
- Updates to lists of modified amino and nucleic acids
- DataManager updates for handling multiple uses (types) for generating fmodel
2023.5
- DataManager updates for handling multiple uses (types) of models and Miller arrays
- DataManager updates for handling priority of amplitudes and intensities
- Migration from using any_file when file type is already known
- Start checking atom names of non-standard amino acids
2023.4
- Prevent potenially large memory usage when trying to read reflection data
- CCTBXParser fix to properly re-raise an error when parsing PHIL
- DataManager fix for handling datatypes with parent classes
- Improved water picking
- Improved atom selections to handle more than 10k atoms
2023.3
- Bug fixes for RNA validation
- Improved handling of B and pLDDT values in mmtbx.process_predicted_model
- Bug fixes for validating C-beta deviations for D-amino acids
- Bug fixes and improvements to cctbx.HKLviewer
2023.2
- Improved modeling of histidine protonation states
- Improved tool for merging models
- Added resolution estimation for map docking (prepare_map_for_docking)
- Bug fixes and improvements to cctbx.HKLviewer