Continuous symmetry and chirality measures have long been used to evaluate the deviation of a given structure from symmetry by calculating the distance between the structure and its nearest symmetric (or achiral) counterpart. Recently developed algorithms for calculating these measures utilize the connectivity map of the input molecule to reduce the number of possible permutations by scanning only structure-preserving permutations. This strategy significantly increased the accuracy and dramatic reduced the running time, by up to tens orders of magnitude. Consequently, a wide variety of molecules can be analyzed, spanning both small to medium size molecules. For larger molecules, novel approximate methods are introduced. The ease and efficiency of the calculation, and the variety of molecular structures that can be analyzed, make these measures promising descriptors for e.g., analyzing conformational flexibility, follow molecular dynamics and reaction paths and exploring reactivity and structural trends. Applications of the method to study various molecular systems will be presented, including distortion paths of substituted ferrocenes and symmetry-binding trends in highly flexible host-guest systems.

Continuous symmetry and chirality measures: Powerful descriptors for generic structural analysis

ACS Spring Meeting 2021

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