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Releases: cctbx/cctbx_project

2024.8

01 Sep 21:55
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  • Speed improvements to pdb_interpretation
  • DataManager: add sanity check for specified resolution limits

2024.7

02 Aug 18:19
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  • Speed improvements in NCS search and process non-bonded links
  • DataManager: add scoring layer to filter arrays for fmodel

2024.6

01 Jul 22:08
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  • Update pdbtools to use target_output_format
  • Update known residue codes
  • Update CCTBXParser to show diff of DataManager scope with --diff-params

2024.5

03 Jun 03:44
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  • 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

01 May 21:08
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  • 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

01 Apr 12:45
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  • 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

02 Mar 21:00
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  • Improved handling of writing models in mmCIF or PDB formats
  • Speedups to reduce2 and probe2

2024.1

31 Jan 22:07
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  • 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

31 Dec 16:37
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  • 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

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