BRAIN
This package is for version 3.21 of Bioconductor; for the stable, up-to-date release version, see BRAIN.
Baffling Recursive Algorithm for Isotope distributioN calculations
Bioconductor version: 3.21
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>
citation("BRAIN")):
Installation
To install this package, start R (version "4.5") and enter:
if (!require("BiocManager", quietly = TRUE))
install.packages("BiocManager")
BiocManager::install("BRAIN")
For older versions of R, please refer to the appropriate Bioconductor release.
Documentation
To view documentation for the version of this package installed in your system, start R and enter:
browseVignettes("BRAIN")
Details
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Follow Installation instructions to use this package in your R session.