rcdk: Interface to the 'CDK' Libraries

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.

Version: 3.4.7
Depends: rcdklibs (≥ 1.5.12)
Imports: fingerprint, rJava, methods, png, iterators, itertools
Suggests: xtable, RUnit, knitr, rmarkdown
Published: 2018-04-30
Author: Rajarshi Guha [aut, cph], Zachary Charlop-Powers [cre], Emma Schymanski [ctb]
Maintainer: Zachary Charlop-Powers <zach.charlop.powers at gmail.com>
License: LGPL-2 | LGPL-2.1 | LGPL-3 [expanded from: LGPL]
NeedsCompilation: no
SystemRequirements: Java JDK 8 or higher
Citation: rcdk citation info
Materials: NEWS ChangeLog
In views: ChemPhys
CRAN checks: rcdk results

Downloads:

Reference manual: rcdk.pdf
Vignettes: Handling Molecular Formulae
Using the CDK from R
Package source: rcdk_3.4.7.tar.gz
Windows binaries: r-devel: rcdk_3.4.7.zip, r-release: rcdk_3.4.7.zip, r-oldrel: rcdk_3.4.7.zip
OS X binaries: r-release: rcdk_3.4.7.tgz, r-oldrel: rcdk_3.4.5.tgz
Old sources: rcdk archive

Reverse dependencies:

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

Linking:

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