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@rdk rdk released this 04 Nov 07:28
· 38 commits to develop since this release

Feature release that brings speed optimizations, ChimeraX visualizations, and improvements to rescoring.

Main changes:

  • supported Java versions: 17 to 23 (Java 11 is no longer supported)
  • speed optimizations
    • ~2x speedup on large datasets (due to faster model inference)
    • ~2x speedup when processing a single file (due to faster model loading)
  • added ChimeraX visualizations (thanks to @JavierSanchez-Utges and @elainecmeng for help)
    • new -vis_renderers 'pymol,chimerax' parameter to turn individual visualization renderers on/off
  • rescoring improvenemts
    • prank rescore command now generates a predictions.csv file and can serve as a drop-in replacement for prank predict in most scenarios
    • new prank fpocket-rescore command to automatically run fpocket and rescore its predictions
    • new experimental rescoring model prank rescore -c rescore_2024

This version contains the same prediction models as version 2.4 .

ChimeraX visualization