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Releases: cctbx/cctbx_project

2023.11

01 Dec 22:22
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  • 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

02 Nov 21:15
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  • 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

01 Oct 12:36
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  • 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

01 Sep 11:11
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  • 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

31 Jul 23:38
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  • 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

30 Jun 21:48
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  • 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

01 Jun 19:02
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  • 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

01 May 16:05
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  • 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

03 Apr 16:28
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  • 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

28 Feb 23:22
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  • 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