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v3.4.3
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@martin-sicho martin-sicho released this 20 Mar 16:47
· 199 commits to master since this release
v3.4.3
5c0acc4

Change Log

From v3.4.2 to v3.4.3

Fixes

  • The dataset CLI script now captures test, train and unique sets in the right order for the fragment-based methods.
  • Examples in the CLI tutorial were updated and fixed.
  • The Linux command line script was fixed so that all arguments are passed correctly.
  • The train and generate CLI scripts now have empty predictor (-p, --predictor) by default. This makes error messages less confusing.
  • Fixes bug in desirability calculation during generation

Changes

None.

Removed Features

None.

New Features

  • New fragmenter FragmenterWithSelectedFragment which produces only fragments-molecule pair in which the input fragments contain the specific fragment given by the user
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