rcdk: Interface to the CDK Libraries

Allows the user to access functionality in the CDK, a Java framework for cheminformatics. This allows the user to load molecules, evaluate fingerprints, calculate molecular descriptors and so on. In addition the CDK API allows the user to view structures in 2D.

Version: 3.3.5
Depends: fingerprint
Imports: rJava, rcdklibs (≥ 1.5.13), methods, png, iterators, itertools
Suggests: xtable, RUnit
Published: 2016-05-16
Author: Rajarshi Guha [aut, cph], Zachary Charlop-Powers [cre]
Maintainer: Zachary Charlop-Powers <zach.charlop.powers at gmail.com>
License: LGPL-2 | LGPL-2.1 | LGPL-3 [expanded from: LGPL]
NeedsCompilation: no
Citation: rcdk citation info
Materials: NEWS ChangeLog
In views: ChemPhys
CRAN checks: rcdk results

Downloads:

Reference manual: rcdk.pdf
Vignettes: rcdk Tutorial
Package source: rcdk_3.3.5.tar.gz
Windows binaries: r-devel: rcdk_3.3.5.zip, r-release: rcdk_3.3.5.zip, r-oldrel: rcdk_3.3.5.zip
OS X Mavericks binaries: r-release: rcdk_3.3.2.tgz, r-oldrel: rcdk_3.3.2.tgz
Old sources: rcdk archive

Reverse dependencies:

Reverse depends: iqspr, SimuChemPC
Reverse imports: RxnSim
Reverse suggests: webchem