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cheminfo / mass-tools

Various projects dealing with molecular formula
https://cheminfo.github.io/mass-tools/
MIT License
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Add aromaticity index #107

Open lpatiny opened 1 year ago

lpatiny commented 1 year ago

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

lpatiny commented 1 year ago

Here are the formulae

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