Package: volcalc 2.1.2.9000

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_2.1.2.9000.tar.gz
volcalc_2.1.2.9000.zip(r-4.5)volcalc_2.1.2.9000.zip(r-4.4)volcalc_2.1.2.9000.zip(r-4.3)

volcalc_2.1.2.9000.tar.gz(r-4.5-noble)volcalc_2.1.2.9000.tar.gz(r-4.4-noble)
volcalc_2.1.2.9000.tgz(r-4.4-emscripten)
volcalc.pdf |volcalc.html✨
volcalc/json (API)
NEWS

# 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

On CRAN:

cheminformatics chemometrics metabolomics

4.88 score 5 stars 7 scripts 5 exports 92 dependencies

Last updated 2 months agofrom:7adcfac694. Checks:OK: 5. Indexed: yes.

Target	Result	Date
Doc / Vignettes	OK	Oct 24 2024
R-4.5-win	OK	Oct 24 2024
R-4.5-linux	OK	Oct 24 2024
R-4.4-win	OK	Oct 24 2024
R-4.3-win	OK	Oct 24 2024

Exports:calc_vol get_fx_groups get_mol_kegg mol_example simpol1

Dependencies:askpass base64enc BH BiocGenerics Biostrings bitops bslib cachem ChemmineOB ChemmineR cli colorspace cpp11 crayon crosstalk curl DBI digest dplyr DT evaluate fansi farver fastmap fontawesome fs generics GenomeInfoDb GenomeInfoDbData ggplot2 glue gridExtra gtable highr htmltools htmlwidgets httpuv httr httr2 IRanges isoband jquerylib jsonlite KEGGREST knitr labeling later lattice lazyeval lifecycle magrittr MASS Matrix memoise mgcv mime munsell nlme openssl pillar pkgconfig png promises purrr R6 rappdirs RColorBrewer Rcpp RCurl rjson rlang rmarkdown rsvg S4Vectors sass scales stringi stringr sys tibble tidyr tidyselect tinytex UCSC.utils utf8 vctrs viridisLite withr xfun XVector yaml zlibbioc

Downloading from KEGG

Rendered fromkegg.Rmdusingknitr::rmarkdownon Oct 24 2024.

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

Introduction to volcalc

Rendered fromvolcalc.Rmdusingknitr::rmarkdownon Oct 24 2024.

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