From 88027b7a70510b48bd7525ffcd536f0808d263e7 Mon Sep 17 00:00:00 2001 From: Johannes Ranke Date: Fri, 3 Jul 2026 11:51:32 +0200 Subject: Improve description with README text Also, read the description into the Readme to have them in sync and update docs with roxygen 8. --- README.md | 15 ++++++++++----- 1 file changed, 10 insertions(+), 5 deletions(-) (limited to 'README.md') diff --git a/README.md b/README.md index 3df1492..0b1f83b 100644 --- a/README.md +++ b/README.md @@ -12,9 +12,14 @@ coverage](https://img.shields.io/badge/coverage-jrwb.de-blue.svg)](https://pkgdo 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 (“chemical entity”) and to collect -related information. +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. + +## Usage When first defining a chemical entity, some chemical information is retrieved from the [PubChem](https://pubchem.ncbi.nlm.nih.gov/) website @@ -59,7 +64,7 @@ There is a very simple plotting method for the chemical structure. plot(caffeine) ``` -![](man/figures/README-unnamed-chunk-4-1.png) +![](man/figures/README-unnamed-chunk-5-1.png) If you have a so-called ISO common name of a pesticide active ingredient, you can use the ‘pai’ class derived from the ‘chent’ class, @@ -75,7 +80,7 @@ delta <- pai$new("Deltamethrin") plot(delta) ``` -![](man/figures/README-unnamed-chunk-5-1.png) +![](man/figures/README-unnamed-chunk-6-1.png) Additional information can be read from a local .yaml file. This information can be leveraged e.g. by the -- cgit v1.2.3