The CDK Libraries Packaged for R

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 <>.


v1.5.12 - Updated to the latest stable CDK release which features namy improvements including the new Depiction module. v1.4.1 - Updated to latest stable CDK release (updates many atom types) v1.3.11 - Updated to latest stable CDK release v1.0 - Wrap CDK libs as a separate R package. Allows for faster development on the interface package

Reference manual

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2.3 by Zachary Charlop-Powers, a year ago

Browse source code at

Authors: Rajarshi Guha [aut] , Zachary Charlop-Powers [cre] , CDK Project [ctb, cph] (CDK Java library contained in multiple jar files)

Documentation:   PDF Manual  

Task views: Chemometrics and Computational Physics

LGPL license

Depends on rJava

Depended on by rcdk.

See at CRAN