fioRa
Mass-Spectra Prediction Using the FIORA Model
v0.3.7
·
Jan 23, 2026
·
MIT + file LICENSE
Description
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>.
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| Flavor | Status |
|---|---|
| r-devel-linux-x86_64-debian-clang | ERROR |
| r-devel-linux-x86_64-debian-gcc | OK |
| r-devel-linux-x86_64-fedora-clang | OK |
| r-devel-linux-x86_64-fedora-gcc | OK |
| r-devel-macos-arm64 | OK |
| r-devel-windows-x86_64 | OK |
| r-oldrel-macos-arm64 | ERROR |
| r-oldrel-macos-x86_64 | OK |
| r-oldrel-windows-x86_64 | OK |
| r-patched-linux-x86_64 | OK |
| r-release-linux-x86_64 | OK |
| r-release-macos-arm64 | OK |
| r-release-macos-x86_64 | ERROR |
| r-release-windows-x86_64 | OK |
Check details (15 non-OK)
ERROR
r-devel-linux-x86_64-debian-clang
package dependencies
Package required but not available: ‘rcdk’ Package suggested but not available for checking: ‘Spectra’ See section ‘The DESCRIPTION file’ in the ‘Writing R Extensions’ manual.
OK
r-devel-linux-x86_64-debian-gcc
*
OK
r-devel-linux-x86_64-fedora-clang
*
OK
r-devel-linux-x86_64-fedora-gcc
*
OK
r-devel-macos-arm64
*
OK
r-devel-windows-x86_64
*
NOTE
r-oldrel-macos-arm64
package dependencies
Package suggested but not available for checking: ‘Spectra’
ERROR
r-oldrel-macos-arm64
tests
Running ‘spelling.R’ [0s/0s]
Running ‘testthat.R’ [11s/23s]
Running the tests in ‘tests/testthat.R’ failed.
Complete output:
> # This file is part of the standard setup for testthat.
> # It is recommended that you do not modify it.
> #
> # Where should you do additional test configuration?
> # Learn more about the roles of various files in:
> # * https://r-pkgs.org/testing-design.html#sec-tests-files-overview
> # * https://testthat.r-lib.org/articles/special-files.html
>
> library(testthat)
> library(fioRa)
>
> testthat::test_check("fioRa")
2026-03-10 03:18:35.266 R[563:298904] XType: Using static font registry.
Saving _problems/test-fct_read_fiora-43.R
Loading required package: shiny
[ FAIL 1 | WARN 0 | SKIP 5 | PASS 45 ]
══ Skipped tests (5) ═══════════════════════════════════════════════════════════
• On CRAN (5): 'test-app_utils.R:40:1', 'test-app_utils.R:66:1',
'test-find_fiora_predict_paths.R:2:3', 'test-run_script.R:3:3',
'test-run_script.R:18:3'
══ Failed tests ════════════════════════════════════════════════════════════════
── Error ('test-fct_read_fiora.R:43:3'): fioRa can read the standard fiora example annotated output mgf as Spectra format ──
Error in `verify_suggested(pkg = c("S4Vectors", "Spectra"))`: The use of this function requires package Spectra. Please install.
Backtrace:
▆
1. └─fioRa::read_fiora(fl = fl, fmt = "Spectra") at test-fct_read_fiora.R:43:3
2. └─fioRa:::convert2Spectra(out)
3. └─fioRa:::verify_suggested(pkg = c("S4Vectors", "Spectra"))
[ FAIL 1 | WARN 0 | SKIP 5 | PASS 45 ]
Error:
! Test failures.
Downloading uv...Done!
Downloading cpython-3.12.13-macos-aarch64-none (download) (16.8MiB)
Downloaded cpython-3.12.13-macos-aarch64-none (download)
Downloading numpy (14.0MiB)
Downloaded numpy
Installed 1 package in 11ms
Execution halted
OK
r-oldrel-macos-x86_64
*
OK
r-oldrel-windows-x86_64
*
OK
r-patched-linux-x86_64
*
OK
r-release-linux-x86_64
*
OK
r-release-macos-arm64
*
ERROR
r-release-macos-x86_64
tests
Running ‘spelling.R’ [0s/0s]
Running ‘testthat.R’ [30s/37s]
Running the tests in ‘tests/testthat.R’ failed.
Complete output:
> # This file is part of the standard setup for testthat.
> # It is recommended that you do not modify it.
> #
> # Where should you do additional test configuration?
> # Learn more about the roles of various files in:
> # * https://r-pkgs.org/testing-design.html#sec-tests-files-overview
> # * https://testthat.r-lib.org/articles/special-files.html
>
> library(testthat)
> library(fioRa)
>
> testthat::test_check("fioRa")
Saving _problems/test-fct_read_fiora-43.R
Loading required package: shiny
[ FAIL 1 | WARN 0 | SKIP 5 | PASS 45 ]
══ Skipped tests (5) ═══════════════════════════════════════════════════════════
• On CRAN (5): 'test-app_utils.R:40:1', 'test-app_utils.R:66:1',
'test-find_fiora_predict_paths.R:2:3', 'test-run_script.R:3:3',
'test-run_script.R:18:3'
══ Failed tests ════════════════════════════════════════════════════════════════
── Error ('test-fct_read_fiora.R:43:3'): fioRa can read the standard fiora example annotated output mgf as Spectra format ──
Error in `verify_suggested(pkg = c("S4Vectors", "Spectra"))`: The use of this function requires package Spectra. Please install.
Backtrace:
▆
1. └─fioRa::read_fiora(fl = fl, fmt = "Spectra") at test-fct_read_fiora.R:43:3
2. └─fioRa:::convert2Spectra(out)
3. └─fioRa:::verify_suggested(pkg = c("S4Vectors", "Spectra"))
[ FAIL 1 | WARN 0 | SKIP 5 | PASS 45 ]
Error:
! Test failures.
Execution halted
OK
r-release-windows-x86_64
*
Additional Issues
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ERROR 11 OK · 0 NOTE · 0 WARNING · 3 ERROR · 0 FAILURE Mar 9, 2026
ERROR
r-devel-linux-x86_64-debian-clang
package dependencies
Package required but not available: ‘rcdk’ Package suggested but not available for checking: ‘Spectra’ See section ‘The DESCRIPTION file’ in the ‘Writing R Extensions’ manual.
ERROR
r-release-macos-x86_64
tests
Running ‘spelling.R’ [0s/0s] Running ‘testthat.R’ [30s/37s] Running the tests in ‘tests/testthat.R’ failed. Complete output: > # This file is part of the standard setup for testthat. > # It is recommended that you do not modify it. > # > # Where should you do additional test configuration? > # Learn more about the roles of various files in: > # * https://r-pkgs.org/testing-design.html#sec-tests-files-overview > # * https://testthat.r-lib.org/articles/special-files.html > >
ERROR
r-oldrel-macos-arm64
package dependencies
Package suggested but not available for checking: ‘Spectra’
Dependency Network
Version History
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0.3.7
Mar 9, 2026