Releases: cctbx/cctbx_project
Releases · cctbx/cctbx_project
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
2023.1
- Enable rounding of occupancies so that the sum is equal to 1
- New tool to validate torsions
- Bug fixes and improvements to cctbx.HKLviewer
2022.12
- New code for fitting histidine
- DataManager can map scattering table types to data types
2022.11
- Improved occupancy handling of multiple conformations so that the sum does not exceed 1
- Improvements to reduce2 and probe2 tools for MolProbity
2022.10
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Added array selection via data labels to CCTBXParser
- Match partial labels to full labels in data file
- Combine multiple label selections via the command line
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Allow mosaic buil solvent model to have initial values
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Fix bug where atoms may be missing in a super-sphere
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Bug fixes and improvements to cctbx.HKLviewer
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Switch to using libsvm-official for Python interface from libsvm