Quantum metrics for continuous shape measures of molecules

Автор: Tchougreéff A.L.
Журнал: Russian Journal of Physical Chemistry A
Том: 95
Номер: 9
Год издания: 2021
Издательство: Pleiades Publishing, Ltd
Местоположение издательства: Road Town, United Kingdom
Первая страница: 1838
Последняя страница: 1848
DOI: 10.1134/S0036024421090272
Аннотация: The field of continuous molecular shape and symmetry (dis)similarity quantifiers habitually called measures (specifically continuous shape measures – CShM or continuous symmetry measures – CSM) is obfuscated by the combinatorial numerical algorithms used in the field which restricts the applicability to the molecules containing up to twenty equivalent atoms. In the present paper we analyze this problem using various tools of classical probability theory as well as of one-particle and many-particle quantum mechanics. Applying these allows us to lift the combinatorial restriction and to identify the adequate renumbering of atoms (vertices) without considering all N! permutations of an N-vertex set so that in the end purely geometric molecular shape (dis)similarity quantifier can be defined. Developed methods can be easily implemented in the relevant computer code.
Добавил в систему: Чугреев Андрей Львович

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