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@@ -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) ``` -<!-- --> +<!-- --> 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) ``` -<!-- --> +<!-- --> Additional information can be read from a local .yaml file. This information can be leveraged e.g. by the |