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rcdklibs  

The CDK Libraries Packaged for R
View on CRAN: Click here


Download and install rcdklibs package within the R console
Install from CRAN:
install.packages("rcdklibs")

Install from Github:
library("remotes")
install_github("cran/rcdklibs")

Install by package version:
library("remotes")
install_version("rcdklibs", "2.9")



Attach the package and use:
library("rcdklibs")
Maintained by
Zachary Charlop-Powers
[Scholar Profile | Author Map]
All associated links for this package
First Published: 2009-01-08
Latest Update: 2024-03-03
Description:
An R interface to the Chemistry Development Kit, a Java library for chemoinformatics. Given the size of the library itself, this package is not expected to change very frequently. To make use of the CDK within R, it is suggested that you use the 'rcdk' package. Note that it is possible to directly interact with the CDK using 'rJava'. However 'rcdk' exposes functionality in a more idiomatic way. The CDK library itself is released as LGPL and the sources can be obtained from .
How to cite:
Zachary Charlop-Powers (2009). rcdklibs: The CDK Libraries Packaged for R. R package version 2.9, https://cran.r-project.org/web/packages/rcdklibs. Accessed 28 Aug. 2026.
Previous versions and publish date:
(2026-07-09 06:49), 1.1 (2009-01-08 20:53), 1.2.1 (2009-02-23 17:56), 1.2.2 (2009-10-29 07:52), 1.2.3 (2009-11-01 17:17), 1.2 (2009-01-28 18:06), 1.3.4.2 (2010-05-06 15:42), 1.3.6.1 (2010-09-29 10:01), 1.3.6.2 (2010-10-12 08:30), 1.3.6.3 (2010-10-23 09:44), 1.3.6 (2010-09-25 18:59), 1.3.11 (2011-06-19 21:22), 1.4.1 (2011-07-23 18:56), 1.4.5 (2011-11-02 18:26), 1.4.7 (2012-02-27 08:36), 1.5.0.3 (2013-03-15 07:35), 1.5.0 (2012-06-20 16:58), 1.5.4 (2013-10-07 08:19), 1.5.8.3 (2014-08-17 20:42), 1.5.8.4 (2014-08-31 08:05), 1.5.13 (2016-05-16 14:32), 2.0 (2017-06-11 09:39), 2.3 (2020-03-08 19:30), 2.8 (2022-09-26 00:40)
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Functions, R codes and Examples using the rcdklibs R package
Some associated functions: rcdklibs . 
Some associated R codes: rcdklibs.R .  Full rcdklibs package functions and examples
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