| Title |
Determination of bonding radii from small-molecule crystal structures |
| Authors |
Šidlauskaitė, Eglė ; Merkys, Andrius ; Vaitkus, Antanas ; Grybauskas, Algirdas ; Gražulis, Saulius |
| DOI |
10.1186/s13321-026-01233-2 |
| Full Text |
|
| Is Part of |
Journal of cheminformatics.. London : Springer Nature; BMC. 2026, vol. 18, iss. 1, art. no. 115, p. 1-14.. eISSN 1758-2946 |
| Keywords [eng] |
bonding radii ; connectivity ; crystallography |
| Abstract [eng] |
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. |
| Published |
London : Springer Nature; BMC |
| Type |
Journal article |
| Language |
English |
| Publication date |
2026 |
| CC license |
|
