Package: chents
Type: Package
Title: Chemical Entities as R Objects
Version: 0.4.2
Date: 2026-07-03
Authors@R: c(person("Johannes", "Ranke", role = c("aut", "cre", "cph"),
email = "johannes.ranke@jrwb.de"))
Description:
When working with data on chemical substances, we often need a reliable
link between the data and the chemical identity of the substances. The R
package 'chents' provides a way to define an R object corresponding to a
chemically defined substances, i.e. a chemical entity and to collect
related information. If Python and 'RDKit' (> 2015.03) are installed and
configured for use with 'reticulate', some basic chemoinformatics functions
like the calculation of molecular weight and plotting of chemical
structures in R graphics are available.
Imports:
webchem,
R6,
yaml,
rsvg,
grImport,
reticulate
Suggests:
knitr,
testthat (>= 3.0.0),
covr,
devEMF
License: GPL
LazyLoad: yes
LazyData: yes
Encoding: UTF-8
URL: https://pkgdown.jrwb.de/chents/, https://github.com/jranke/chents
Roxygen: list(markdown = TRUE, r6 = TRUE)
Config/testthat/edition: 3
Config/roxygen2/version: 8.0.0
