fioRa: Mass-Spectra Prediction Using the FIORA Model
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 + fileLICENSE |
| URL: | https://github.com/janlisec/fioRa |
| NeedsCompilation: | no |
| Language: | en-US |
| Materials: | README,NEWS |
| CRAN checks: | fioRa results |
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