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# chents
[](https://pkgdown.jrwb.de/chents/)
[](https://jranke.r-universe.dev/chents)
[](https://app.travis-ci.com/jranke/chents)
[](https://app.codecov.io/gh/jranke/chents)
The R package **chents** provides some utilities for working with chemical
entities in R.
## Features
- Some chemical information is retrieved from the PubChem website using the webchem
package
- If Python and RDKit (> 2015.03) are installed and configured for use with
'reticulate', some basic chemoinformatics functions some additional chemical
information is computed and a 2D graph can be plotted
- Additional information can be read from a local .yaml file
## Installation
You can conveniently install chents from the repository kindly made available by the
R-Universe project:
```
install.packages("chents",
repos = c("https://jranke.r-universe.dev", "https://cran.r-project.org"))
```
In order to profit from the chemoinformatics, you need to install RDKit and its
python bindings. On a Debian type Linux distribution, just use
```
sudo apt install python3-rdkit
```
If you use this package on Windows or MacOS, I would be happy to include
installation instructions here if you share them with me, e.g. via a Pull
Request.
## Configuration of the Python version to use
On Debian type Linux distributions, you can use the following line in your
global or project specific `.Rprofile` file to tell the `reticulate` package to
use the system Python version that will find the RDKit installed in the system
location.
```
Sys.setenv(RETICULATE_PYTHON="/usr/bin/python3")
```
## Examples
Some examples are available from the
[reference on jrwb.de](https://pkgdown.jrwb.de/chents/reference). For example,
in the [example code section of the chent object docs](https://pkgdown.jrwb.de/chents/reference/chent.html#ref-examples)
you can see how to generate an R object for caffeine, show some of the information
retrieved from PubChem and plot it by virtue of RDKit.
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