diff options
Diffstat (limited to 'DESCRIPTION')
| -rw-r--r-- | DESCRIPTION | 14 |
1 files changed, 9 insertions, 5 deletions
diff --git a/DESCRIPTION b/DESCRIPTION index 9b6be00..1a09aea 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -1,12 +1,16 @@ Package: chents Type: Package Title: Chemical Entities as R Objects -Version: 0.4.1 -Date: 2026-03-05 +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: Utilities for dealing with chemical entities and associated - data as R objects. If Python and 'RDKit' (> 2015.03) are installed and +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. @@ -28,5 +32,5 @@ LazyData: yes Encoding: UTF-8 URL: https://pkgdown.jrwb.de/chents/, https://github.com/jranke/chents Roxygen: list(markdown = TRUE, r6 = TRUE) -RoxygenNote: 7.3.3 Config/testthat/edition: 3 +Config/roxygen2/version: 8.0.0 |