Package: volcalc 2.2.0.9000

Kristina Riemer

volcalc: Calculate Volatility of Chemical Compounds

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>.

Authors:Kristina Riemer [aut, cre, cph], Eric R. Scott [aut], Laura K. Meredith [aut], S. Marshall Ledford [ctb], Tamás Stirling [ctb]

volcalc_2.2.0.9000.tar.gz

volcalc_2.2.0.9000.tar.gz(r-4.7-any)volcalc_2.2.0.9000.tar.gz(r-4.6-any)
volcalc_2.2.0.9000.tgz(r-4.6-emscripten)
manual.pdf |manual.html✨
DESCRIPTION |NEWS
card.svg |card.png
volcalc/json (API)

# Install 'volcalc' in R:

install.packages('volcalc', repos = c('https://cct-datascience.r-universe.dev', 'https://cloud.r-project.org'))

Bug tracker:https://github.com/meredith-lab/volcalc/issues

Pkgdown/docs site:https://meredith-lab.github.io

Datasets:

smarts_simpol1 - Search patterns used for SIMPOL.1 functional groups

On CRAN:

cheminformatics chemometrics metabolomics

3.70 score 5 stars 7 scripts 5 exports 74 dependencies

Last updated from:98bd95511a. Checks:4 OK, 5 FAIL. Indexed: yes.

Target	Result	Time
linux-devel-x86_64	OK	174
source / vignettes	OK	222
linux-release-x86_64	OK	179
macos-release-arm64	FAIL	129
macos-oldrel-arm64	FAIL	91
windows-devel	FAIL	181
windows-release	FAIL	106
windows-oldrel	FAIL	83
wasm-release	OK	139

Exports:calc_vol get_fx_groups get_mol_kegg mol_example simpol1

Dependencies: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

Downloading from KEGG

Single compound usage | Pathway usage

Rendered fromkegg.Rmdusingknitr::rmarkdown

Last update: 2025-04-24
Started: 2023-11-22

Introduction to volcalc

Rendered fromvolcalc.Rmdusingknitr::rmarkdown

Last update: 2024-05-09
Started: 2023-11-22

Citation

Development and contributors

Readme and manuals

Help Manual

Help page	Topics
Calculate volatility estimate for a compound	calc_vol
Count compound functional groups	get_fx_groups
Download compound .mol files from KEGG	get_mol_kegg
Example .mol files	mol_example
SIMPOL.1 method for calculating estimated volatility	simpol1
Search patterns used for SIMPOL.1 functional groups	smarts_simpol1