Package: fioRa
Title: Mass-Spectra Prediction Using the FIORA Model
Version: 0.3.16
Date: 2026-04-14
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 (>= 1.5.3), 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 (>= 4.1.0)
LazyData: true
Config/pak/sysreqs: cmake make default-jdk libpng-dev libuv1-dev
        zlib1g-dev
Repository: https://janlisec.r-universe.dev
Date/Publication: 2026-04-14 17:27:43 UTC
RemoteUrl: https://github.com/janlisec/fiora
RemoteRef: HEAD
RemoteSha: da7321e27606e10cfe7203fcfef45cb0d137f6e7
NeedsCompilation: no
Packaged: 2026-06-13 07:46:03 UTC; root
Author: Jan Lisec [aut, cre]
Maintainer: Jan Lisec <jan.lisec@bam.de>