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Diffstat (limited to 'DESCRIPTION')
| -rw-r--r-- | DESCRIPTION | 29 |
1 files changed, 17 insertions, 12 deletions
diff --git a/DESCRIPTION b/DESCRIPTION index 5793f4b..1a09aea 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -1,31 +1,36 @@ Package: chents Type: Package Title: Chemical Entities as R Objects -Version: 0.3.1 -Date: 2021-11-19 +Version: 0.4.2 +Date: 2026-07-03 Authors@R: c(person("Johannes", "Ranke", role = c("aut", "cre", "cph"), - email = "jranke@uni-bremen.de")) -Description: Utilities for dealing with chemical entities and associated - data as R objects. If Python and RDKit (> 2015.03) are installed and + 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. For plotting, you need - grConvert (https://sjp.co.nz/projects/grconvert) which is not on CRAN. + structures in R graphics are available. Imports: webchem, R6, yaml, rsvg, - grImport + grImport, + reticulate Suggests: knitr, - testthat, - reticulate, + testthat (>= 3.0.0), covr, devEMF License: GPL LazyLoad: yes LazyData: yes Encoding: UTF-8 -URL: https://github.com/jranke/chents -RoxygenNote: 7.1.2 +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 |