Package: fioRa 0.3.16

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>.

Authors:Jan Lisec [aut, cre]

fioRa_0.3.16.tar.gz
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fioRa_0.3.16.tgz(r-4.6-emscripten)
manual.pdf |manual.html✨
DESCRIPTION |NEWS
card.svg |card.png
fioRa/json (API)

# Install 'fioRa' in R:

install.packages('fioRa', repos = c('https://janlisec.r-universe.dev', 'https://cloud.r-project.org'))

Bug tracker:https://github.com/janlisec/fiora/issues

Uses libs:

openjdk– OpenJDK Java runtime, using Hotspot JIT

Datasets:

test_data - The example set of test compounds provided with FIORA.

On CRAN:

openjdk

4.04 score 2 stars 262 downloads 5 exports 47 dependencies

Last updated from:da7321e276. Checks:9 OK. Indexed: yes.

Target	Result	Time
linux-devel-x86_64	OK	203
source / vignettes	OK	214
linux-release-x86_64	OK	193
macos-release-arm64	OK	155
macos-oldrel-arm64	OK	127
windows-devel	OK	201
windows-release	OK	166
windows-oldrel	OK	167
wasm-release	OK	164

Exports:install_fiora plot_spec read_fiora run_app run_script

Dependencies:attempt base64enc bslib cachem cli codetools commonmark config digest enviPat fastmap fingerprint fontawesome fs glue golem htmltools httpuv InterpretMSSpectrum iterators itertools jquerylib jsonlite later lifecycle magrittr memoise mime otel plyr png promises R6 rappdirs rcdk rcdklibs Rcpp rJava rlang sass shiny shinyjs sourcetools waiter withr xtable yaml

Citation

Development and contributors

Readme and manuals

Help Manual

Help page	Topics
Install the python module `fiora` into a conda environment.	install_fiora
Plot MS^2 spectrum.	plot_spec
Read a fiora result file (mgf) into a R object.	read_fiora
Run the Shiny Application.	run_app
Predict MS^2 fragment spectra from SMILES code.	run_script
The example set of test compounds provided with FIORA.	test_data