Allows the user to access functionality in the CDK, a Java framework for chemoinformatics. 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.

Documentation

Manual: rcdk.pdf
Vignette: rcdk Tutorial

Maintainer: Zachary Charlop-Powers <zach.charlop.powers at gmail.com>

Author(s): Rajarshi Guha*, Zachary Charlop-Powers*

Install package and any missing dependencies by running this line in your R console:

install.packages("rcdk")

Depends fingerprint
Imports rJava, rcdklibs(>=1.5.12), methods, png, iterators, itertools
Suggests xtable, RUnit
Enhances
Linking to
Reverse
depends
iqspr, SimuChemPC
Reverse
imports
enviGCMS, RxnSim
Reverse
suggests
webchem
Reverse
enhances
Reverse
linking to

Package rcdk
Materials
URL
Task Views ChemPhys
Version 3.3.8
Published 2016-11-26
License LGPL
BugReports
SystemRequirements Java JDK 1.7 or higher
NeedsCompilation no
Citation
CRAN checks rcdk check results
Package source rcdk_3.3.8.tar.gz