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Add aromaticity index #107

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lpatiny opened this issue Feb 22, 2023 · 1 comment

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lpatiny commented Feb 22, 2023

Currently we are calculating the double bond equivalent (unsaturation). We could as well calculate the aromaticity index based on this publication

Rapid Comm Mass Spectrometry - 2006 - Koch - From mass to structure an aromaticity index for high‐resolution mass data of.pdf

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lpatiny commented Feb 22, 2023 •

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Here are the formulae

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