An optimisation of asymmetry evaluation of molecules within the folding-unfolding method

This article concerns the study of the folding-unfolding (Continuous Symmetry Measure, CSM) method of Avnir et al. (Zabrodsky, H.; Peleg, S.; Avnir, D. J. Am. Chem. Soc. 1992, 114, 7843) for quantitative evaluation of the asymmetry of molecular objects. It is shown that a series of modifications to the folding-unfolding method are expedient. An efficient solution for optimisation problems in the folding-unfolding method has been proposed. It allows a significant speed up of the calculations and provides better results. Differences in the behaviours of the original and optimised folding-unfolding methods for various molecular structures are investigated.