Package: fioRa
Title: Mass-Spectra Prediction Using the FIORA Model
Version: 0.3.7
Date: 2026-01-22
Authors@R: 
    person("Jan", "Lisec", , "jan.lisec@bam.de", role = c("aut", "cre"))
Description: Provides a wrapper for the python module 'FIORA' as well as a 
    'shiny'-App to facilitate data processing and visualization. 'FIORA' allows 
    to predict Mass-Spectra based on the SMILES code of chemical compounds. It 
    is described in the Nature Communications article by Nowatzky (2025) 
    <doi:10.1038/s41467-025-57422-4>.
License: MIT + file LICENSE
Imports: bslib, config, golem, InterpretMSSpectrum, rcdk, shiny,
        shinyjs, waiter
Encoding: UTF-8
RoxygenNote: 7.3.3
URL: https://github.com/janlisec/fioRa
BugReports: https://github.com/janlisec/fioRa/issues
Suggests: reticulate, S4Vectors, Spectra, spelling, testthat (>=
        3.0.0), vdiffr, withr
Config/testthat/edition: 3
Language: en-US
Depends: R (>= 3.5)
LazyData: true
NeedsCompilation: no
Packaged: 2026-01-23 12:35:19 UTC; jlisec
Author: Jan Lisec [aut, cre]
Maintainer: Jan Lisec <jan.lisec@bam.de>
Repository: CRAN
Date/Publication: 2026-01-23 13:00:02 UTC
Built: R 4.6.0; ; 2026-04-28 17:33:05 UTC; unix
