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Release v0.3.0
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@DomFijan DomFijan released this 20 Oct 05:47
v0.3.0
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Release v0.3.0 - 10/20/2023

Breaking changes

  • WaterClustering Class Update: Changed input parameters. All options, including method and clustering algorithm, are now set during the class creation.
  • Unified Output Format: Output now streamlined into a single file. This file includes all clustering options and details of conserved waters, such as coordinates and types.
  • New Run Method: Added Run method capable of executing all three methods: single clustering, MSRC, and quick MSRC.
  • Restarting Methods Overhaul: Methods have been revamped to align with the new output structure.
  • Results Reading Methods Update: Adjusted to be compatible with the new output format.

Added

  • Added support for python 3.12
  • CWS uses HDBSCAN from scikit-learn now
  • New visualization options for pymol

Fixed

  • Fixed visualization failing when no waters are found
  • Smaller issues with docs in water clustering class
  • Updated install docs
  • Various other doc updates
  • Fixed MSRC not looping properly over water types
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