test_data

<p>The example set of test compounds provided with FIORA.</p>

datasets

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>.

Jan Lisec

fioRa

Mass-Spectra Prediction Using the FIORA Model

test_data function

<p>A character vector of length = 12 containing the readLines equivalent
    of a fiora input file in csv format, with header, 10 example compounds,
    defined via their SMILES, and an empty final line (or vector element
    respectively).</p>

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

Description

Usage

Arguments

Format