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| author | Johannes Ranke <johannes.ranke@jrwb.de> | 2026-07-03 11:51:32 +0200 |
|---|---|---|
| committer | Johannes Ranke <johannes.ranke@jrwb.de> | 2026-07-03 11:51:32 +0200 |
| commit | 88027b7a70510b48bd7525ffcd536f0808d263e7 (patch) | |
| tree | 94f83bd420d494334011ff8f67a27483130fe857 /docs/llms.txt | |
| parent | 32caaedcc6b6b8addc9f23fce9dca4188f692fed (diff) | |
Improve description with README text
Also, read the description into the Readme to have them
in sync and update docs with roxygen 8.
Diffstat (limited to 'docs/llms.txt')
| -rw-r--r-- | docs/llms.txt | 15 |
1 files changed, 10 insertions, 5 deletions
diff --git a/docs/llms.txt b/docs/llms.txt index 71e5865..c9a661b 100644 --- a/docs/llms.txt +++ b/docs/llms.txt @@ -9,9 +9,14 @@ 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 @@ -56,7 +61,7 @@ There is a very simple plotting method for the chemical structure. plot(caffeine) ``` - + 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, @@ -72,7 +77,7 @@ delta <- pai$new("Deltamethrin") plot(delta) ``` - + Additional information can be read from a local .yaml file. This information can be leveraged e.g. by the |