From 816de01ce642c1c3d633ffb1cbcf960036d27114 Mon Sep 17 00:00:00 2001 From: Ranke Johannes Date: Fri, 10 Nov 2023 18:40:34 +0100 Subject: Make an RStudio project and improve the docs --- docs/index.html | 73 ++++++++++++++++++++++++++++++--------------------------- 1 file changed, 38 insertions(+), 35 deletions(-) (limited to 'docs/index.html') diff --git a/docs/index.html b/docs/index.html index c4ad646..f241bb6 100644 --- a/docs/index.html +++ b/docs/index.html @@ -16,14 +16,15 @@ data as R objects. 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. For plotting, you need - grConvert (https://sjp.co.nz/projects/grconvert) which is not on CRAN."> + structures in R graphics are available."> + +

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

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-Features

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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

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-Examples

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

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Examples +

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

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