Best chemoinformatics package in R?

13 December 2023 1 5K Report

Which package do you use in R for general chemoinformatics, like handling molecular formulas, computing weights and mass to charge ratios, maybe even handling adducts etc.? Ideally something well maintained and with little dependencies.

Adriano Rutz

https://cran.r-project.org/web/packages/rcdk/index.html without any doubts.

The depedency to java is quite annoying but clearly better than the rest.

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