A universal algorithm for finding the shortest distance between systems of points.

Acta Crystallogr A Found Adv

Samara Center for Theoretical Material Science (SCTMS), Samara University, Ac. Pavlov Street 1, Samara, 443011, Russian Federation.

Published: November 2019

Three universal algorithms for geometrical comparison of abstract sets of n points in the Euclidean space R are proposed. It is proved that at an accuracy ε the efficiency of all the algorithms does not exceed O(n/ε). The most effective algorithm combines the known Hungarian and Kabsch algorithms, but is free of their deficiencies and fast enough to match hundreds of points. The algorithm is applied to compare both finite (ligands) and periodic (nets) chemical objects.

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http://dx.doi.org/10.1107/S2053273319011628DOI Listing

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