Releases: cctbx/cctbx_project
Releases · cctbx/cctbx_project
2024.9
- Added general minimizer class for LBFGS and LBFGS-B minimizers
- Enabled linking of modified amino acids for cyclic peptides
- Added functions for parsing .geo files
2024.8
- Speed improvements to pdb_interpretation
- DataManager: add sanity check for specified resolution limits
2024.7
- Speed improvements in NCS search and process non-bonded links
- DataManager: add scoring layer to filter arrays for fmodel
2024.6
- Update pdbtools to use target_output_format
- Update known residue codes
- Update CCTBXParser to show diff of DataManager scope with --diff-params
2024.5
- Added water picking with alternate conformations
- Removed more unused or not maintained tools in iotbx and mmtbx
- Added check for NaN in ccp4/mrc maps
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