Package: volcalc
Title: Calculate Volatility of Chemical Compounds
Version: 2.2.0.9000
Authors@R: c(
    person("Kristina", "Riemer", , "kristinariemer@arizona.edu", role = c("aut", "cre", "cph"),
           comment = c(ORCID = "0000-0003-3802-3331")),
    person("Eric R.", "Scott", role = "aut",
           comment = c(ORCID = "0000-0002-7430-7879")),
    person("Laura K.", "Meredith", role = "aut",
           comment = c(ORCID = "0000-0003-4244-4366")),
    person("S. Marshall", "Ledford", role = "ctb"),
    person("Tamás", "Stirling", role = "ctb")
  )
Description: Calculate estimated relative volatility index values for
        organic compounds based on functional group contributions.
        Calculation uses the SIMPOL.1 method in Prankow and Asher
        (2008) <doi:10.5194/acp-8-2773-2008> or modified SIMPOL.1
        method as in Meredith et al. (2023)
        <doi:10.5194/acp-8-2773-2008>.
License: MIT + file LICENSE
URL: https://meredith-lab.github.io/volcalc/,
        https://cct-datascience.r-universe.dev/volcalc
BugReports: https://github.com/Meredith-Lab/volcalc/issues
Depends: R (>= 4.1.0)
Imports: ChemmineOB, ChemmineR, dplyr, fs, httr2, magrittr, purrr,
        rlang, stringr, tibble, tidyr, tidyselect
Suggests: knitr, processx, rmarkdown, testthat (>= 3.0.0), withr
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
        libuv1-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: 2026-05-28 15:02:05 UTC; root
Author: Kristina Riemer [aut, cre, cph] (ORCID:
    <https://orcid.org/0000-0003-3802-3331>),
  Eric R. Scott [aut] (ORCID: <https://orcid.org/0000-0002-7430-7879>),
  Laura K. Meredith [aut] (ORCID:
    <https://orcid.org/0000-0003-4244-4366>),
  S. Marshall Ledford [ctb],
  Tamás Stirling [ctb]
Maintainer: Kristina Riemer <kristinariemer@arizona.edu>