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CAT 0.9.5
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@BvB93 BvB93 released this 19 Jun 15:37
· 320 commits to master since this release
0.9.5
3c28ea3
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Learn about vigilant mode.

See https://github.com/nlesc-nano/CAT/milestone/2:

  • Fixed a bug where rdkit molecules were not properly converted into numpy arrays.
  • Only perform optional.ligand.optimize.job2 if the preceding UFF optimization finishes without crashing.
  • Remove a ligand if its optimization fails (i.e. an exception is raised).
  • Fixed an issue where ligand anchoring groups could not be explicitly specified
    docs).
  • Improved the conformations of ligands with tri- and penta-valent pnictogen anchors.
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