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Study of computation, relatedness and activity prediction of topological indices
Fabič-Petrač, Irena ; Jerman-Blažič, Borka ; Batagelj, Vladimir
V kemiji se uporablja veliko grafovskih invariant (topoloških indeksov). V članku je opisan program za izračun najpogosteje uporabljenih indeksov: ▫$n$▫, ▫$n\ln n$▫, ▫$A$▫, ▫$M_1$▫, ▫$M_2$▫, ▫$X_ ...R$▫, ▫$F$▫, ▫$x_1$▫, ▫$W$▫, ▫$p$▫, ▫$J$▫, ▫$D_{(2)}$▫, ▫$GDI$▫, ▫$r$▫, ▫$IDE$▫, ▫$IEw$▫. Z uporabo metod razvrščanja v skupine so proučevane njihove medsebojne povezanosti. Predlagana je metoda najbližjih sosedov za napovedovanje biološke aktivnosti, pri čemer pri izračunu različnosti upoštevamo le nekaj najmanj medsebojno odvisnih indeksov.
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