20.500.12556/DKUM-84965-02db6aa3-4208-8733-ed9f-5bf7ae6531ef Szeged-like topological indices and the efficacy of the cut method: the case of melem structures Szegedski topološki indeksi in učinkovitost prerezne metode: primer melemskih struktur The Szeged index is a bond-additive topological descriptor that quantifies each bond's terminal atoms based on their closeness sets which is measured by multiplying the number of atoms in the closeness sets. Based on the high correlation between the Szeged index and the physico-chemical properties of chemical compounds, Szeged-like indices have been proposed by considering closeness sets with bond counts and other mathematical operations like addition and subtraction. As there are many ways to compute the Szeged-like indices, the cut method is predominantly used due to its complexity compared to other approaches based on algorithms and interpolations. Yet, we here analyze the usefulness of the cut method in the case of melem structures and find that it is less effective when the size and shape of the cavities change in the structures. Szegedski indeks je topološki deskriptor, ki kvantificira končne atome vsake vezi na podlagi njihovih množic bližine, ki se merijo s številom atomov v množicah bližine. Na podlagi visoke korelacije med szegedskim indeksom in fizikalno-kemijskimi lastnostmi kemičnih spojin so bili predlagani podobni indeksi in sicer z upoštevanjem množic bližine, štetjem vezi ter drugimi matematičnimi operacijami, kot sta seštevanje in odštevanje. Ker obstaja veliko načinov za izračun szegedskih indeksov, se prerezna metoda pretežno uporablja zaradi svoje kompleksnosti v primerjavi z drugimi pristopi, ki temeljijo na algoritmih in interpolacijah. Tukaj analiziramo uporabnost prerezne metode v primeru melemskih struktur in ugotavljamo, da je manj učinkovita, če se v strukturah spremenita velikost in oblika votlin. distance Szeged index cut-method razdalja szegedski indeks prerezna metoda true true true Angleški jezik Slovenski jezik Članek v reviji 2023-08-11 15:06:37 2023-08-11 15:06:38 2024-02-29 14:18:33 0000-00-00 00:00:00 2022 0 0 str. 49-56 Vol. 9 2022 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 2022-01-01 519.17 96482307 10.47443/dml.2021.s209 2664-2557 Szeged-like_topological_indice-Arockiaraj-2022.pdf Szeged-like_topological_indice-Arockiaraj-2022.pdf 1 0B4D02A1BC050E74471395D07330E1B1 1fa28e6d375cd9bbcc4ae326d74a149d560c722a88d2573c98f726a5b1dd6dd9 2b0ccd67-3848-11ee-81dd-00155d000105 https://dk.um.si/Dokument.php?lang=slv&id=169425 https://www.dmlett.com/archive/v9/DML22_v9_pp49-56.pdf 1 e9817c95-3847-11ee-81dd-00155d000105 https://dk.um.si/Dokument.php?lang=slv&id=169424 Fakulteta za naravoslovje in matematiko 0 0 0