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2.1.12 - 2022.09.29
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@ale94mleon ale94mleon released this 29 Sep 18:07
· 219 commits to main since this release
2.1.12
ecb23b2

Added

  • score_only bool parameter to moldrug.fitness.get_mol_cost.
  • Print starting date when MolDrug is called from the command line.

Removed

  • Type Hints int for attribute idx onmoldrug.utils.Individual.

Changed

  • If vina fails inside moldrug.fitness.vinadock; give as pdbqt the string "VinaFailed".
  • If the molecule has a molecular weight highest than wt_cutoff when moldrug.fitness.CostOnlyVina (or moldrug.fitness.CostMultiReceptorsOnlyVina) is called; the pdbqt attribute of the returned Individual will be the string "TooHeavy" (or the list of strings List["TooHeavy"])
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