{ "_id": "6a2d0c1d3efcd9bda42ef127", "Package": "fioRa", "Title": "Mass-Spectra Prediction Using the FIORA Model", "Version": "0.3.16", "Date": "2026-04-14", "Authors@R": "person(\"Jan\", \"Lisec\", , \"jan.lisec@bam.de\", role = c(\"aut\", \"cre\"))", "Description": "Provides a wrapper for the python module 'FIORA' as well\nas a 'shiny'-App to facilitate data processing and\nvisualization. 'FIORA' allows to predict Mass-Spectra based on\nthe SMILES code of chemical compounds. It is described in the\nNature Communications article by Nowatzky (2025)\n.", "License": "MIT + file LICENSE", "Encoding": "UTF-8", "RoxygenNote": "7.3.3", "URL": "https://github.com/janlisec/fioRa", "BugReports": "https://github.com/janlisec/fioRa/issues", "Config/testthat/edition": "3", "Language": "en-US", "LazyData": "true", "Config/pak/sysreqs": "cmake make default-jdk libpng-dev libuv1-dev\nzlib1g-dev", "Repository": "https://janlisec.r-universe.dev", "Date/Publication": "2026-04-14 17:27:43 UTC", "RemoteUrl": "https://github.com/janlisec/fiora", "RemoteRef": "HEAD", "RemoteSha": "da7321e27606e10cfe7203fcfef45cb0d137f6e7", "NeedsCompilation": "no", "Packaged": { "Date": "2026-06-13 07:46:03 UTC", "User": "root" }, "Author": "Jan Lisec [aut, cre]", "Maintainer": "Jan Lisec ", "MD5sum": "8b2b190f82f977996a792350051eaaa9", "_user": "janlisec", "_type": "src", "_file": "fioRa_0.3.16.tar.gz", "_fileid": "24a56f7a58b1814c0463bd1a45fbf20c0d68cddf3b72ea91234d0ca5d375a968", "_filesize": 253904, "_sha256": "24a56f7a58b1814c0463bd1a45fbf20c0d68cddf3b72ea91234d0ca5d375a968", "_created": "2026-06-13T07:46:03.000Z", "_published": "2026-06-13T07:51:57.945Z", "_distro": "noble", "_jobs": [ { "job": 81173942748, "time": 319, "config": "linux-devel-x86_64", "r": "4.7.0", "check": "ERROR", "artifact": "7608807063" }, { "job": 81173942743, "time": 180, "config": "linux-release-x86_64", "r": "4.6.0", "check": "OK", "artifact": "7608790452" }, { "job": 81173942746, "time": 134, "config": "macos-oldrel-arm64", "r": "4.5.3", "check": "OK", "artifact": "7608784788" }, { "job": 81173942744, "time": 101, "config": "macos-release-arm64", "r": "4.6.0", "check": "OK", "artifact": "7608780794" }, { "job": 81173730315, "time": 217, "config": "source", "r": "4.6.0", "check": "OK", "artifact": "7608767690" }, { "job": 81173942742, "time": 133, "config": "wasm-release", "r": "4.6.0", "check": "OK", "artifact": "7608784702" }, { "job": 81173942809, "time": 212, "config": "windows-devel", "r": "4.7.0", "check": "OK", "artifact": "7608794727" }, { "job": 81173942750, "time": 207, "config": "windows-oldrel", "r": "4.5.3", "check": "OK", "artifact": "7608794129" }, { "job": 81173942817, "time": 157, "config": "windows-release", "r": "4.6.0", "check": "OK", "artifact": "7608788039" } ], "_buildurl": "https://github.com/r-universe/janlisec/actions/runs/27460668865", "_status": "success", "_host": "GitHub-Actions", "_upstream": "https://github.com/janlisec/fiora", "_commit": { "id": "da7321e27606e10cfe7203fcfef45cb0d137f6e7", "author": "janlisec ", "committer": "janlisec ", "message": "v0.3.16\n", "time": 1776187663 }, "_maintainer": { "name": "Jan Lisec", "email": "jan.lisec@bam.de", "login": "janlisec", "description": "", "uuid": 91542594 }, "_registered": true, "_dependencies": [ { "package": "R", "version": ">= 4.1.0", "role": "Depends" }, { "package": "bslib", "role": "Imports" }, { "package": "config", "role": "Imports" }, { "package": "golem", "role": "Imports" }, { "package": "InterpretMSSpectrum", "version": ">= 1.5.3", "role": "Imports" }, { "package": "rcdk", "role": "Imports" }, { "package": "shiny", "role": "Imports" }, { "package": "shinyjs", "role": "Imports" }, { "package": "waiter", "role": "Imports" }, { "package": "reticulate", "role": "Suggests" }, { "package": "S4Vectors", "role": "Suggests" }, { "package": "Spectra", "role": "Suggests" }, { "package": "spelling", "role": "Suggests" }, { "package": "testthat", "version": ">= 3.0.0", "role": "Suggests" }, { "package": "vdiffr", "role": "Suggests" }, { "package": "withr", "role": "Suggests" } ], "_owner": "janlisec", "_selfowned": true, "_usedby": 0, "_updates": [ { "week": "2025-25", "n": 7 }, { "week": "2025-26", "n": 12 }, { "week": "2025-43", "n": 3 }, { "week": "2025-44", "n": 9 }, { "week": "2025-45", "n": 2 }, { "week": "2025-46", "n": 1 }, { "week": "2025-51", "n": 10 }, { "week": "2026-02", "n": 1 }, { "week": "2026-04", "n": 2 }, { "week": "2026-05", "n": 2 }, { "week": "2026-14", "n": 7 }, { "week": "2026-15", "n": 2 }, { "week": "2026-16", "n": 1 } ], "_tags": [], "_stars": 2, "_contributors": [ { "user": "janlisec", "count": 67, "uuid": 91542594 } ], "_userbio": { "uuid": 91542594, "type": "user", "name": "JaLi" }, "_downloads": { "count": 166, "source": "https://cranlogs.r-pkg.org/downloads/total/last-month/fioRa" }, "_devurl": "https://github.com/janlisec/fiora", "_searchresults": 0, "_topics": [ "openjdk" ], "_rbuild": "4.6.0", "_assets": [ "extra/citation.cff", "extra/citation.html", "extra/citation.json", "extra/citation.txt", "extra/contents.json", "extra/fioRa.html", "extra/NEWS.html", "extra/NEWS.txt", "extra/readme.html", "extra/readme.md", "LICENSE", "manual.pdf" ], "_homeurl": "https://github.com/janlisec/fiora", "_realowner": "janlisec", "_cranurl": true, "_releases": [ { "version": "0.3.4", "date": "2025-11-11" }, { "version": "0.3.7", "date": "2026-01-23" } ], "_exports": [ "install_fiora", "plot_spec", "read_fiora", "run_app", "run_script" ], "_datasets": [ { "name": "test_data", "title": "The example set of test compounds provided with FIORA.", "object": "test_data", "class": [ "character" ], "fields": [], "table": false, "tojson": true } ], "_help": [ { "page": "install_fiora", "title": "Install the python module `fiora` into a conda environment.", "topics": [ "install_fiora" ] }, { "page": "plot_spec", "title": "Plot MS^2 spectrum.", "topics": [ "plot_spec" ] }, { "page": "read_fiora", "title": "Read a fiora result file (mgf) into a R object.", "topics": [ "read_fiora" ] }, { "page": "run_app", "title": "Run the Shiny Application.", "topics": [ "run_app" ] }, { "page": "run_script", "title": "Predict MS^2 fragment spectra from SMILES code.", "topics": [ "run_script" ] }, { "page": "test_data", "title": "The example set of test compounds provided with FIORA.", "topics": [ "test_data" ] } ], "_readme": "https://github.com/janlisec/fiora/raw/HEAD/README.md", "_rundeps": [ "attempt", "base64enc", "bslib", "cachem", "cli", "commonmark", "config", "digest", "enviPat", "fastmap", "fingerprint", "fontawesome", "fs", "glue", "golem", "here", "htmltools", "httpuv", "InterpretMSSpectrum", "iterators", "itertools", "jquerylib", "jsonlite", "later", "lifecycle", "magrittr", "memoise", "mime", "otel", "plyr", "png", "promises", "R6", "rappdirs", "rcdk", "rcdklibs", "Rcpp", "rJava", "rlang", "rprojroot", "sass", "shiny", "shinyjs", "sourcetools", "waiter", "withr", "xtable", "yaml" ], "_sysdeps": [ { "shlib": "libjvm", "package": "openjdk-21-jre-headless", "headers": "openjdk-21-jre-headless", "source": "openjdk", "version": "21.0.11+10-1~24.04.2", "name": "openjdk", "homepage": "https://openjdk.java.net/", "description": "OpenJDK Java runtime, using Hotspot JIT (headless)" } ], "_score": 4.113943352306837, "_indexed": true, "_nocasepkg": "fiora", "_universes": [ "janlisec" ], "_binaries": [ { "r": "4.7.0", "os": "linux", "version": "0.3.16", "date": "2026-06-13T07:51:16.000Z", "distro": "noble", "commit": "da7321e27606e10cfe7203fcfef45cb0d137f6e7", "fileid": "70435a78b86233174adb9731b27fe5a79e735caa578145eef636069377a322bb", "status": "failure", "check": "ERROR", "buildurl": "https://github.com/r-universe/janlisec/actions/runs/27460668865" }, { "r": "4.6.0", "os": "linux", "version": "0.3.16", "date": "2026-06-13T07:48:42.000Z", "distro": "noble", "commit": "da7321e27606e10cfe7203fcfef45cb0d137f6e7", "fileid": "5d5b75641ebd9b0019633376bef783ee0ec9707c426aea61ecaf8b349ea42b19", "status": "success", "check": "OK", "buildurl": "https://github.com/r-universe/janlisec/actions/runs/27460668865" }, { "r": "4.5.3", "os": "mac", "version": "0.3.16", "date": "2026-06-13T07:47:54.000Z", "commit": "da7321e27606e10cfe7203fcfef45cb0d137f6e7", "fileid": "ecdd67447a15ffbb6f42c330670ba15e3d6f95feb1cc638cfd62a836ce1e0dd0", "status": "success", "check": "OK", "buildurl": "https://github.com/r-universe/janlisec/actions/runs/27460668865" }, { "r": "4.6.0", "os": "mac", "version": "0.3.16", "date": "2026-06-13T07:47:33.000Z", "commit": "da7321e27606e10cfe7203fcfef45cb0d137f6e7", "fileid": "29c71a21669a2632a85640c39b010dc9a007dc0a36d844b71c8b39e58bf72ad5", "status": "success", "check": "OK", "buildurl": "https://github.com/r-universe/janlisec/actions/runs/27460668865" }, { "r": "4.6.0", "os": "wasm", "version": "0.3.16", "date": "2026-06-13T07:48:35.000Z", "commit": "da7321e27606e10cfe7203fcfef45cb0d137f6e7", "fileid": "5d7972b07fa2270576a20903fe788ce1f3e0fe03c05ad68c47302683cec45355", "status": "success", "buildurl": "https://github.com/r-universe/janlisec/actions/runs/27460668865" }, { "r": "4.7.0", "os": "win", "version": "0.3.16", "date": "2026-06-13T07:47:50.000Z", "commit": "da7321e27606e10cfe7203fcfef45cb0d137f6e7", "fileid": "db2a8ad417dcd43b64d5ea2d98764738c05f315578c72ecffb1f9550afb36e69", "status": "success", "check": "OK", "buildurl": "https://github.com/r-universe/janlisec/actions/runs/27460668865" }, { "r": "4.5.3", "os": "win", "version": "0.3.16", "date": "2026-06-13T07:47:40.000Z", "commit": "da7321e27606e10cfe7203fcfef45cb0d137f6e7", "fileid": "83f799e040621b3d0b2489abd9c2c853c17b41d565c3efa5b2ddae6bc863e155", "status": "success", "check": "OK", "buildurl": "https://github.com/r-universe/janlisec/actions/runs/27460668865" }, { "r": "4.6.0", "os": "win", "version": "0.3.16", "date": "2026-06-13T07:47:32.000Z", "commit": "da7321e27606e10cfe7203fcfef45cb0d137f6e7", "fileid": "637e9fdcf652b7e9aafaa20c66d39ba8970dfc07ceee82581ed486a6c1e216e6", "status": "success", "check": "OK", "buildurl": "https://github.com/r-universe/janlisec/actions/runs/27460668865" } ] }