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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>.
Getting started
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Package details |
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| Author | Jan Lisec [aut, cre] |
| Maintainer | Jan Lisec <jan.lisec@bam.de> |
| License | MIT + file LICENSE |
| Version | 0.3.4 |
| URL | https://github.com/janlisec/fioRa |
| Package repository | View on CRAN |
| Installation |
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