From 09fbf31ef6f352e76abac2a7e76838ef331edeb9 Mon Sep 17 00:00:00 2001 From: Ranke Johannes Date: Thu, 28 Nov 2024 16:56:12 +0100 Subject: Improve README and example code --- docs/index.html | 20 ++++++++++++++++++-- 1 file changed, 18 insertions(+), 2 deletions(-) (limited to 'docs/index.html') diff --git a/docs/index.html b/docs/index.html index 179c6d9..6734586 100644 --- a/docs/index.html +++ b/docs/index.html @@ -49,7 +49,7 @@

chents

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Build Status codecov

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Online documentation R-Universe status Build Status codecov

The R package chents provides some utilities for working with chemical entities in R.

Features @@ -61,9 +61,25 @@

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Installation +

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You can conveniently install chents from the repository kindly made available by the R-Universe project:

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install.packages("chents",
+  repos = c("https://jranke.r-universe.dev", "https://cran.r-project.org"))
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In order to profit from the chemoinformatics, you need to install RDKit and its python bindings. On a Debian type Linux distribution, just use

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sudo apt install python3-rdkit
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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.

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+
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Configuration of the Python version to use +

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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.

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Sys.setenv(RETICULATE_PYTHON="/usr/bin/python3")
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Examples

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Some examples are available from the reference on jrwb.de.

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Some examples are available from the reference on jrwb.de. For example, in the example code section of the chent object docs 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.