1.1.0 - 2022.08.23

Changed

• moldrug.utils.Individual now is a hashable object.

• moldrug.utils.GA.SawIndividuals now is a set instead of a list

• moldrug.utils.update_reactant_zone sets the keywords matchValences and ringMatchesRingOnly to True on rdFMCS.FindMCS. This prevent undesired effects. E.g:

  from moldrug.utils import update_reactant_zone
  from rdkit import Chem
  mol1 = Chem.MolFromSmiles('c1ccccc1')
  mol2 = Chem.MolFromSmiles('CCCN')
  update_reactant_zone(parent=mol1,offspring=mol2 parent_replace_ids = [0,2])

  Before the results was: ([0, 2, 3], []). Now it is: ([0, 1, 2, 3], []). The behavior was because the ringMatchesRingOnly is set to False by default inside RDKit.

Removed

• moldrug.utils.timeit. No longer needed.

Added

• Documentation.