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Published September 2, 2022 | Version 2.1.7
Software Open

ale94mleon/MolDrug: 2.1.7 - 2022.09.02

Authors/Creators

  • 1. Universität des Saarlandes

Description

Fixed
  • Bug on moldrug.fitness.vinadock during searching of MCS between Individual.mol and constraint_ref. Before was needed to manually specified the atom ids of the seed_mol that match constraint_ref, now it is not needed any more.
  • Bug during handling exception in moldrug.constraintconf.generate_conformers.
  • Bug during handling exception moldrug.constraintconf.generate_conformers in moldrug.fitness.vinadock.
  • Bug(s) when constraint docking is used on different vina versions. The output of vina is not the same and therefore moldrug.fitness.vinadock failed.
Changed
  • In case constraint = True in moldrug.fitness.vinadock, ref_smi will be the the MCF between individual.mol amd constraint_ref instead the SMILES string of constraint_ref when moldrug.constrainconf.generate_conformers is internally called.
Added
  • moldrug.fitness.get_mol_cost function.
  • Attribute genID to the generated individuals during a moldrug.utils.GA run.

Files

ale94mleon/MolDrug-2.1.7.zip

Files (675.2 kB)

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md5:9b623a11f34e2c7df8a703d4353d91ce
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Additional details

Related works

Is supplement to
https://github.com/ale94mleon/MolDrug/tree/2.1.7 (URL)