2.1.7 - 2022.09.02

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.