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1.0.0 - 2022.07.30
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@ale94mleon ale94mleon released this 30 Jul 08:20
· 308 commits to main since this release
1.0.0
1a8d44c

Fixed

  • Hidden RuntimeError in moldrug.fitness module.
  • Bug printing number of generations in final info.

Removed

  • Unused code in moldrug.home module.
  • 3D conformation in the mol attribute of the Individual during initialization.
  • The use of grow_mol in the initialization of the populating when get_similar = True. Now the population is initialized with mutate_mol and the same set of crem parameters used during the searching.
  • The automatic addition of Hs in the case where min_size and/or max_size were equal to zero. Now if your intention is work with the hydrogens, you must provided a SMILES with the explicit Hs. In the future the input could be just a RDKit mol. Now you must specify if you would like to add explicit Hs to the molecule withe keyword AddHs; default is False and is used for both moldrug.utils.GA and moldrug.utils.Local.

Added

  • Handling vina RuntimeError and keeping track for debug. This feature is used to identify what is the error. In the future will be removed.
  • Two new fitness functions: moldrug.fitness.CostOnlyVina and moldrug.fitness.CostMultiReceptorsOnlyVina. They only use the information of vina scoring function. See the docs for more info about it.
  • Tracking of atom indexes during generations in order to use protected_ids and replace_ids options of mutate_mol function of CReM. Before it was not possible; the use of these features generate undesired solutions because the indexes are not static over generations. Even so, there are still some problems for symmetric molecules. We are working on it.

Changed

  • The whole MolDrug works base on the RDKit mol instead of the SMILES string:
    1. moldrug.utils.Individual is now initialized mol instead smiles. Now the SMILES string is generated internally, it still used as identifying for the instance.
    2. moldrug.utils.GA changed smiles for seed_mol and it is not needed the mol variable any more.
    3. moldrug.utils.Local changed mol for seed_mol in the initialization variables..
    4. moldrug.utils.confgen changed smiles for mol variable.
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