{
  "_id": "6a1a743d1d7bb097a09d14ae",
  "Package": "volcalc",
  "Title": "Calculate Volatility of Chemical Compounds",
  "Version": "2.2.0.9000",
  "Authors@R": "c(\nperson(\"Kristina\", \"Riemer\", , \"kristinariemer@arizona.edu\", role = c(\"aut\", \"cre\", \"cph\"),\ncomment = c(ORCID = \"0000-0003-3802-3331\")),\nperson(\"Eric R.\", \"Scott\", role = \"aut\",\ncomment = c(ORCID = \"0000-0002-7430-7879\")),\nperson(\"Laura K.\", \"Meredith\", role = \"aut\",\ncomment = c(ORCID = \"0000-0003-4244-4366\")),\nperson(\"S. Marshall\", \"Ledford\", role = \"ctb\"),\nperson(\"Tamás\", \"Stirling\", role = \"ctb\")\n)",
  "Description": "Calculate estimated relative volatility index values for\norganic compounds based on functional group contributions.\nCalculation uses the SIMPOL.1 method in Prankow and Asher\n(2008) <doi:10.5194/acp-8-2773-2008> or modified SIMPOL.1\nmethod as in Meredith et al. (2023)\n<doi:10.5194/acp-8-2773-2008>.",
  "License": "MIT + file LICENSE",
  "URL": "https://meredith-lab.github.io/volcalc/,\nhttps://cct-datascience.r-universe.dev/volcalc",
  "BugReports": "https://github.com/Meredith-Lab/volcalc/issues",
  "VignetteBuilder": "knitr",
  "biocViews": "",
  "Config/testthat/edition": "3",
  "Encoding": "UTF-8",
  "LazyData": "true",
  "Roxygen": "list(markdown = TRUE)",
  "RoxygenNote": "7.3.2",
  "Config/pak/sysreqs": "cmake make libicu-dev libpng-dev librsvg2-dev\nlibuv1-dev libopenbabel-dev libssl-dev",
  "Repository": "https://cct-datascience.r-universe.dev",
  "Date/Publication": "2025-04-24 19:50:43 UTC",
  "RemoteUrl": "https://github.com/Meredith-Lab/volcalc",
  "RemoteRef": "HEAD",
  "RemoteSha": "98bd95511a96a8af9017ed9b2cc04f46ec094b46",
  "NeedsCompilation": "no",
  "Packaged": {
    "Date": "2026-05-28 15:02:05 UTC",
    "User": "root"
  },
  "Author": "Kristina Riemer [aut, cre, cph] (ORCID:\n<https://orcid.org/0000-0003-3802-3331>),\nEric R. Scott [aut] (ORCID: <https://orcid.org/0000-0002-7430-7879>),\nLaura K. Meredith [aut] (ORCID:\n<https://orcid.org/0000-0003-4244-4366>),\nS. Marshall Ledford [ctb],\nTamás Stirling [ctb]",
  "Maintainer": "Kristina Riemer <kristinariemer@arizona.edu>",
  "MD5sum": "3abc30c8e72c00a68ef84c99b2795af0",
  "_user": "cct-datascience",
  "_type": "src",
  "_file": "volcalc_2.2.0.9000.tar.gz",
  "_fileid": "6e608ecbd2ad2cbd27373e3e6fbf6bfa18bc4415d6b5d9bb6234e82ae770fca5",
  "_filesize": 276340,
  "_sha256": "6e608ecbd2ad2cbd27373e3e6fbf6bfa18bc4415d6b5d9bb6234e82ae770fca5",
  "_created": "2026-05-28T15:02:05.000Z",
  "_published": "2026-05-30T05:23:09.078Z",
  "_distro": "noble",
  "_jobs": [
    {
      "job": 78626266805,
      "time": 174,
      "config": "linux-devel-x86_64",
      "r": "4.7.0",
      "check": "OK",
      "artifact": "7269528152"
    },
    {
      "job": 78626266815,
      "time": 179,
      "config": "linux-release-x86_64",
      "r": "4.6.0",
      "check": "OK",
      "artifact": "7269530233"
    },
    {
      "job": 78626266576,
      "time": 91,
      "config": "macos-oldrel-arm64",
      "r": "4.5.3",
      "check": "FAIL",
      "artifact": ""
    },
    {
      "job": 78626266567,
      "time": 129,
      "config": "macos-release-arm64",
      "r": "4.6.0",
      "check": "FAIL",
      "artifact": ""
    },
    {
      "job": 78626266538,
      "time": 222,
      "config": "source",
      "r": "4.6.0",
      "check": "OK",
      "artifact": "7269400747"
    },
    {
      "job": 78626266810,
      "time": 139,
      "config": "wasm-release",
      "r": "4.6.0",
      "check": "OK",
      "artifact": "7269511990"
    },
    {
      "job": 78626266569,
      "time": 181,
      "config": "windows-devel",
      "r": "4.7.0",
      "check": "FAIL",
      "artifact": ""
    },
    {
      "job": 78626266572,
      "time": 83,
      "config": "windows-oldrel",
      "r": "4.5.3",
      "check": "FAIL",
      "artifact": ""
    },
    {
      "job": 78626266578,
      "time": 106,
      "config": "windows-release",
      "r": "4.6.0",
      "check": "FAIL",
      "artifact": ""
    }
  ],
  "_buildurl": "https://github.com/r-universe/cct-datascience/actions/runs/26582418087",
  "_status": "success",
  "_host": "GitHub-Actions",
  "_upstream": "https://github.com/Meredith-Lab/volcalc",
  "_commit": {
    "id": "98bd95511a96a8af9017ed9b2cc04f46ec094b46",
    "author": "Eric Scott <scottericr@gmail.com>",
    "committer": "Eric Scott <scottericr@gmail.com>",
    "message": "Increment version number to 2.2.0.9000\n",
    "time": 1745524243
  },
  "_maintainer": {
    "name": "Kristina Riemer",
    "email": "kristinariemer@arizona.edu",
    "login": "kristinariemer",
    "mastodon": "@KristinaRiemer@fosstodon.org",
    "linkedin": "in/kristina-riemer-data",
    "description": "",
    "uuid": 6686508,
    "orcid": "0000-0003-3802-3331"
  },
  "_registered": true,
  "_dependencies": [
    {
      "package": "R",
      "version": ">= 4.1.0",
      "role": "Depends"
    },
    {
      "package": "ChemmineOB",
      "role": "Imports"
    },
    {
      "package": "ChemmineR",
      "role": "Imports"
    },
    {
      "package": "dplyr",
      "role": "Imports"
    },
    {
      "package": "fs",
      "role": "Imports"
    },
    {
      "package": "httr2",
      "role": "Imports"
    },
    {
      "package": "magrittr",
      "role": "Imports"
    },
    {
      "package": "purrr",
      "role": "Imports"
    },
    {
      "package": "rlang",
      "role": "Imports"
    },
    {
      "package": "stringr",
      "role": "Imports"
    },
    {
      "package": "tibble",
      "role": "Imports"
    },
    {
      "package": "tidyr",
      "role": "Imports"
    },
    {
      "package": "tidyselect",
      "role": "Imports"
    },
    {
      "package": "knitr",
      "role": "Suggests"
    },
    {
      "package": "processx",
      "role": "Suggests"
    },
    {
      "package": "rmarkdown",
      "role": "Suggests"
    },
    {
      "package": "testthat",
      "version": ">= 3.0.0",
      "role": "Suggests"
    },
    {
      "package": "withr",
      "role": "Suggests"
    }
  ],
  "_owner": "meredith-lab",
  "_selfowned": true,
  "_usedby": 0,
  "_updates": [],
  "_tags": [],
  "_topics": [
    "cheminformatics",
    "chemometrics",
    "metabolomics"
  ],
  "_stars": 5,
  "_contributors": [
    {
      "user": "aariq",
      "count": 437,
      "uuid": 25404783
    },
    {
      "user": "kristinariemer",
      "count": 41,
      "uuid": 6686508
    }
  ],
  "_userbio": {
    "uuid": 48534885,
    "type": "organization",
    "name": "CCT Data Science"
  },
  "_downloads": {
    "count": 0,
    "source": "https://cranlogs.r-pkg.org/downloads/total/last-month/volcalc"
  },
  "_devurl": "https://github.com/meredith-lab/volcalc",
  "_pkgdown": "https://meredith-lab.github.io/volcalc/",
  "_searchresults": 7,
  "_rbuild": "4.6.0",
  "_assets": [
    "extra/citation.cff",
    "extra/citation.html",
    "extra/citation.json",
    "extra/citation.txt",
    "extra/contents.json",
    "extra/NEWS.html",
    "extra/NEWS.txt",
    "extra/readme.html",
    "extra/readme.md",
    "extra/volcalc.html",
    "manual.pdf"
  ],
  "_cranurl": false,
  "_exports": [
    "calc_vol",
    "get_fx_groups",
    "get_mol_kegg",
    "mol_example",
    "simpol1"
  ],
  "_datasets": [
    {
      "name": "smarts_simpol1",
      "title": "Search patterns used for SIMPOL.1 functional groups",
      "object": "smarts_simpol1",
      "class": [
        "spec_tbl_df",
        "tbl_df",
        "tbl",
        "data.frame"
      ],
      "fields": [
        "method",
        "functional_group",
        "description",
        "smarts",
        "fun",
        "notes"
      ],
      "rows": 38,
      "table": true,
      "tojson": true
    }
  ],
  "_help": [
    {
      "page": "calc_vol",
      "title": "Calculate volatility estimate for a compound",
      "topics": [
        "calc_vol"
      ]
    },
    {
      "page": "get_fx_groups",
      "title": "Count compound functional groups",
      "topics": [
        "get_fx_groups"
      ]
    },
    {
      "page": "get_mol_kegg",
      "title": "Download compound .mol files from KEGG",
      "topics": [
        "get_mol_kegg"
      ]
    },
    {
      "page": "mol_example",
      "title": "Example .mol files",
      "topics": [
        "mol_example"
      ]
    },
    {
      "page": "simpol1",
      "title": "SIMPOL.1 method for calculating estimated volatility",
      "topics": [
        "simpol1"
      ]
    },
    {
      "page": "smarts_simpol1",
      "title": "Search patterns used for SIMPOL.1 functional groups",
      "topics": [
        "smarts_simpol1"
      ]
    }
  ],
  "_readme": "https://github.com/Meredith-Lab/volcalc/raw/HEAD/README.md",
  "_rundeps": [
    "askpass",
    "base64enc",
    "BH",
    "BiocGenerics",
    "bitops",
    "bslib",
    "cachem",
    "ChemmineOB",
    "ChemmineR",
    "cli",
    "cpp11",
    "crosstalk",
    "curl",
    "DBI",
    "digest",
    "dplyr",
    "DT",
    "evaluate",
    "farver",
    "fastmap",
    "fontawesome",
    "fs",
    "generics",
    "ggplot2",
    "glue",
    "gridExtra",
    "gtable",
    "highr",
    "htmltools",
    "htmlwidgets",
    "httr2",
    "isoband",
    "jquerylib",
    "jsonlite",
    "knitr",
    "labeling",
    "later",
    "lazyeval",
    "lifecycle",
    "magrittr",
    "memoise",
    "mime",
    "openssl",
    "otel",
    "pillar",
    "pkgconfig",
    "png",
    "promises",
    "purrr",
    "R6",
    "rappdirs",
    "RColorBrewer",
    "Rcpp",
    "RCurl",
    "rjson",
    "rlang",
    "rmarkdown",
    "rsvg",
    "S7",
    "sass",
    "scales",
    "stringi",
    "stringr",
    "sys",
    "tibble",
    "tidyr",
    "tidyselect",
    "tinytex",
    "utf8",
    "vctrs",
    "viridisLite",
    "withr",
    "xfun",
    "yaml"
  ],
  "_vignettes": [
    {
      "source": "kegg.Rmd",
      "filename": "kegg.html",
      "title": "Downloading from KEGG",
      "engine": "knitr::rmarkdown",
      "headings": [
        "Single compound usage",
        "Pathway usage"
      ],
      "created": "2023-11-22 22:06:56",
      "modified": "2025-04-24 19:45:35",
      "commits": 6
    },
    {
      "source": "volcalc.Rmd",
      "filename": "volcalc.html",
      "title": "Introduction to volcalc",
      "engine": "knitr::rmarkdown",
      "headings": [
        "Basic usage with .mol files",
        "Specify environment",
        "Return intermediate steps",
        "Use with SMILES",
        "Validation",
        "Details",
        "References"
      ],
      "created": "2023-11-22 22:06:56",
      "modified": "2024-05-09 20:10:50",
      "commits": 4
    }
  ],
  "_score": 3.6989700043360187,
  "_indexed": true,
  "_nocasepkg": "volcalc",
  "_universes": [
    "cct-datascience",
    "kristinariemer",
    "meredith-lab"
  ],
  "_binaries": [
    {
      "r": "4.7.0",
      "os": "linux",
      "version": "2.2.0.9000",
      "date": "2026-05-28T15:06:34.000Z",
      "distro": "noble",
      "commit": "98bd95511a96a8af9017ed9b2cc04f46ec094b46",
      "fileid": "ed9122387920690eadc9868c6e8244791f51eae8b0e4ab173630b676ef1ab9e7",
      "status": "success",
      "check": "OK",
      "buildurl": "https://github.com/r-universe/cct-datascience/actions/runs/26582418087"
    },
    {
      "r": "4.6.0",
      "os": "linux",
      "version": "2.2.0.9000",
      "date": "2026-05-28T15:06:39.000Z",
      "distro": "noble",
      "commit": "98bd95511a96a8af9017ed9b2cc04f46ec094b46",
      "fileid": "d6ad0acfc7dd0c1b7c1a851e75def0d9ed4425d510f10e06212fe66455d6fe73",
      "status": "success",
      "check": "OK",
      "buildurl": "https://github.com/r-universe/cct-datascience/actions/runs/26582418087"
    },
    {
      "r": "4.6.0",
      "os": "wasm",
      "version": "2.2.0.9000",
      "date": "2026-05-28T15:06:28.000Z",
      "commit": "98bd95511a96a8af9017ed9b2cc04f46ec094b46",
      "fileid": "4a279f5dacc9ce574f4f0644faa0db54fa8f3e0bb45e4338ad1743718df5ed60",
      "status": "success",
      "buildurl": "https://github.com/r-universe/cct-datascience/actions/runs/26582418087"
    }
  ]
}