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Bioconductor - BRAIN (development version)

This is the development version of BRAIN; for the stable release version, see BRAIN.

Bioconductor version: Development (3.22)

Package for calculating aggregated isotopic distribution and exact center-masses for chemical substances (in this version composed of C, H, N, O and S). This is an implementation of the BRAIN algorithm described in the paper by J. Claesen, P. Dittwald, T. Burzykowski and D. Valkenborg.

Author: Piotr Dittwald, with contributions of Dirk Valkenborg and Jurgen Claesen

Maintainer: Piotr Dittwald <piotr.dittwald at mimuw.edu.pl>

To install this package, start R (version "4.5") and enter:

if (!require("BiocManager", quietly = TRUE))
    install.packages("BiocManager")

# The following initializes usage of Bioc devel
BiocManager::install(version='devel')

BiocManager::install("BRAIN")

For older versions of R, please refer to the appropriate Bioconductor release.

To view documentation for the version of this package installed in your system, start R and enter:

browseVignettes("BRAIN")

Follow Installation instructions to use this package in your R session.

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