fioRa0.3.4 package

Mass-Spectra Prediction Using the FIORA Model

run_app

Run the Shiny Application.

install_fiora

Install the python module fiora into a conda environment.

run_script

Predict MS^2 fragment spectra from SMILES code.

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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>.

  • Maintainer: Jan Lisec
  • License: MIT + file LICENSE
  • Last published: 2025-11-11

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