3.1.0 - 2022.11.28

Added

• moldrug.constraintconf.gen_aligned_conf
• In case that moldrug.constraintconf.generate_conformers fails with rdkit.Chem.AllChem.ConstrainedEmbed it will try with moldrug.constraintconf.gen_aligned_conf.
• moldrug.fitness.is_inside_box
• constraint_check_inside_box arguments to the cost functions of moldrug.fitness. If the coordinates of the constraint conformation are outside the box; use always local_only, by default False

Changed

• The output error name when constraint fails has a idx prefix. E.g. 33_conf_27_error.pbz2 now is: idx_33_conf_27_error.pbz2. Now it is easy to delete all of this files at the end of the simulation if they are not needed.

Fix

• Clean code.
• Improve docs.