ngreen-gt/molculr: Molecular characterization via untargeted mass spectrometry

This package builds around an optimized C++ algorithm for calculating molecular formulae using moiety-based method. Peak annotation jj jjj j is non-deterministic, therefore, a heuristic algorithm has proposed for this task. In development, are more advanced visualization, models and tools for working with multiple spectra.

Getting started

Package details

AuthorNelson W. Green
MaintainerNelson Green <nelson.green at gmail.com>
LicenseGPL-3
Version0.0.0.9000
Package repositoryView on GitHub
Installation Install the latest version of this package by entering the following in R:
install.packages("devtools")
library(devtools)
install_github("ngreen-gt/molculr")
ngreen-gt/molculr documentation built on May 23, 2017, 1:58 p.m.