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arXiv · 2601.02017

Determination of bonding radii from small-molecule crystal structures

Eglė Šidlauskaitė·Andrius Merkys·Antanas Vaitkus·Algirdas Grybauskas·Saulius Gražulis
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Abstract

X-ray crystallography rarely captures chemical bonding between atoms of a structure in question. Most of the time distance-based heuristics are applied to establish the pairs of bonded atoms. One class of such heuristics depends on a set of bonding radii that estimate the idealised size of each chemical element in a bond. This publication describes an unsupervised workflow for deriving a bonding radii set from crystal structure data in the Crystallography Open Database.

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Eglė Šidlauskaitė, Andrius Merkys, Antanas Vaitkus, Algirdas Grybauskas, Saulius Gražulis. 2026-01-05. Determination of bonding radii from small-molecule crystal structures. https://doi.org/10.1186/s13321-026-01233-2

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