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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>.
| Version: | 0.3.4 |
| Depends: | R (≥ 3.5) |
| Imports: | bslib, config, golem, InterpretMSSpectrum, rcdk, shiny, shinyjs, waiter |
| Suggests: | reticulate, spelling, testthat (≥ 3.0.0) |
| Published: | 2025-11-11 |
| DOI: | 10.32614/CRAN.package.fioRa |
| Author: | Jan Lisec [aut, cre] |
| Maintainer: | Jan Lisec <jan.lisec at bam.de> |
| BugReports: | https://github.com/janlisec/fioRa/issues |
| License: | MIT + file LICENSE |
| URL: | https://github.com/janlisec/fioRa |
| NeedsCompilation: | no |
| Language: | en-US |
| Materials: | README, NEWS |
| CRAN checks: | fioRa results |
| Reference manual: | fioRa.html , fioRa.pdf |
| Package source: | fioRa_0.3.4.tar.gz |
| Windows binaries: | r-devel: fioRa_0.3.4.zip, r-release: fioRa_0.3.4.zip, r-oldrel: fioRa_0.3.4.zip |
| macOS binaries: | r-release (arm64): fioRa_0.3.4.tgz, r-oldrel (arm64): fioRa_0.3.4.tgz, r-release (x86_64): fioRa_0.3.4.tgz, r-oldrel (x86_64): fioRa_0.3.4.tgz |
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These binaries (installable software) and packages are in development.
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