BRAIN: Baffling Recursive Algorithm for Isotope distributioN calculations

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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
Date of publication
None
Maintainer
Piotr Dittwald <piotr.dittwald@mimuw.edu.pl>
License
GPL-2
Version
1.20.0

View on Bioconductor

Man pages

BRAIN-package
Implementation of BRAIN (Baffling Recursive Algorithm for...
calculateAverageMass
Function computing theoretical average masses.
calculateIsotopicProbabilities
Function computing probabilities of aggregated isotopic...
calculateMonoisotopicMass
Function computing theoretical monoisotopic masses.
calculateNrPeaks
Function computing heuristically the required number of...
getAtomsFromSeq
Function computing an atomic composition from amono acid...
useBRAIN
Function computing probabilities of aggregated isotopic...

Files in this package

BRAIN/DESCRIPTION
BRAIN/NAMESPACE
BRAIN/R
BRAIN/R/calculate.differential.R
BRAIN/R/get.atoms.from.seq.R
BRAIN/R/get.coefficients.R
BRAIN/R/input.R
BRAIN/R/iso.and.masses.R
BRAIN/build
BRAIN/build/vignette.rds
BRAIN/inst
BRAIN/inst/CITATION
BRAIN/inst/doc
BRAIN/inst/doc/BRAIN-vignette.R
BRAIN/inst/doc/BRAIN-vignette.Rnw
BRAIN/inst/doc/BRAIN-vignette.pdf
BRAIN/inst/extdata
BRAIN/inst/extdata/uniprotBRAIN.txt
BRAIN/man
BRAIN/man/BRAIN-package.Rd
BRAIN/man/calculateAverageMass.Rd
BRAIN/man/calculateIsotopicProbabilities.Rd
BRAIN/man/calculateMonoisotopicMass.Rd
BRAIN/man/calculateNrPeaks.Rd
BRAIN/man/getAtomsFromSeq.Rd
BRAIN/man/useBRAIN.Rd
BRAIN/vignettes
BRAIN/vignettes/BRAIN-vignette.Rnw