2.1.0 - 2022.08.30

Fixed

• Bug during the calculation of probabilities when costs are larger numbers.
• Expose hidden error if some Exception ocurred during parallel run.

Added

• moldrug.constrainconf module.
• Raise ValueError if ref_smi is invalid in moldrug.utils.constrainconf.generate_conformers.

Changed

• In case constraint = True in moldrug.fitness.vinadock, ref_smi will be the SMILES string of constraint_ref when moldrug.constrainconf.generate_conformers is internally called. This is in order to avoid error when moldrug.utils.constrainconf.generate_conformers tries to guess ref_smi based on MCS and fails, see this RDKit bug. The work around for constraint docking is explained here: Constraint Docking.
• moldrug.fitness.generate_conformers does not fail. In case of Exception it returns the same mol without conformers and write the error in a log file into the working directory.
• The attribute name bestcost by best_cost of moldrug.utils.GA.
• The functions duplicate_conformers, get_mcs, generate_conformers, constraintconf and constraintconf_cmd and the class ProteinLigandClashFilter were moved from moldrug.fitness module to moldrug.constrainconf module.
• Entrance point constraintconf now it is link to moldrug.constrainconf.constraintconf_cmd instead moldrug.fitness.constraintconf_cmd.