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syntheseus 0.5.0

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@kmaziarz kmaziarz released this 28 Nov 16:05
· 2 commits to main since this release
4993801

This release mostly comprises search CLI usability improvements and fixes for installation-related issues. It is also the last version to support Python 3.7.

Changed

Added

  • Reuse search results when given a partially filled directory (#98) ([@kmaziarz])
  • Expose stop_on_first_solution as a CLI flag (#100) ([@kmaziarz])
  • Add an option to set time limit for route extraction (#104) ([@kmaziarz])
  • Extend single-step evaluation with stereo-agnostic results (#102) ([@kmaziarz])

Fixed

  • Install torch_scatter from conda instead of pip (#110) ([@kmaziarz])
  • Remove dependency on typing_extensions for Python 3.8+ (#107) ([@AustinT])
  • Pin further Chemformer dependencies to avoid torch reinstallation (#108) ([@kmaziarz])
  • Shift the pandas dependency to the external model packages (#94) ([@kmaziarz])
  • Fix constructor arguments in ParallelReactionModel (#96) ([@kmaziarz])