IDSL.UFAx: Exhaustive Chemical Enumeration for United Formula Annotation

A pipeline to annotate a number of peaks from the IDSL.IPA peaklists using an exhaustive chemical enumeration-based approach. This package can perform elemental composition calculations using the following 15 elements : C, B, Br, Cl, K, S, Se, Si, N, H, As, F, I, Na, O, and P.

Version: 1.6
Depends: R (≥ 4.0)
Imports: IDSL.MXP (≥ 1.4), xml2, RNetCDF, base64enc, IDSL.IPA (≥ 2.1), IDSL.UFA (≥ 1.5), stats, readxl, parallel, doParallel, foreach, RcppAlgos
Published: 2022-09-26
Author: Sadjad Fakouri-Baygi ORCID iD [cre, aut], Dinesh Barupal ORCID iD [aut]
Maintainer: Sadjad Fakouri-Baygi <sadjad.fakouri-baygi at mssm.edu>
BugReports: https://github.com/idslme/idsl.ufax/issues
License: MIT + file LICENSE
URL: https://ufa.idsl.me/enumerating-chemical-space/exhaustive-enumeration, https://github.com/idslme/idsl.ufax
NeedsCompilation: no
Citation: IDSL.UFAx citation info
CRAN checks: IDSL.UFAx results

Documentation:

Reference manual: IDSL.UFAx.pdf

Downloads:

Package source: IDSL.UFAx_1.6.tar.gz
Windows binaries: r-devel: IDSL.UFAx_1.6.zip, r-release: IDSL.UFAx_1.6.zip, r-oldrel: IDSL.UFAx_1.6.zip
macOS binaries: r-release (arm64): IDSL.UFAx_1.6.tgz, r-oldrel (arm64): IDSL.UFAx_1.6.tgz, r-release (x86_64): IDSL.UFAx_1.6.tgz, r-oldrel (x86_64): IDSL.UFAx_1.6.tgz
Old sources: IDSL.UFAx archive

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