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: 3.8.1
Depends: rcdklibs (≥ 2.8)
Imports: fingerprint, rJava, methods, png, iterators, itertools
Suggests: xtable, RUnit, knitr, rmarkdown, devtools
Published: 2023-07-01
DOI: 10.32614/CRAN.package.rcdk
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 (>= 8)
Citation: rcdk citation info
Materials: NEWS ChangeLog
In views: ChemPhys
CRAN checks: rcdk results


Reference manual: rcdk.pdf
Vignettes: Performance Notes
Handling Molecular Formulae
Using the CDK from R


Package source: rcdk_3.8.1.tar.gz
Windows binaries: r-devel: rcdk_3.8.1.zip, r-release: rcdk_3.8.1.zip, r-oldrel: rcdk_3.8.1.zip
macOS binaries: r-release (arm64): rcdk_3.8.1.tgz, r-oldrel (arm64): rcdk_3.8.1.tgz, r-release (x86_64): rcdk_3.8.1.tgz, r-oldrel (x86_64): rcdk_3.8.1.tgz
Old sources: rcdk archive

Reverse dependencies:

Reverse depends: LipinskiFilters, MetChem
Reverse imports: DeepPINCS, RMassBank, rQSAR, RxnSim
Reverse suggests: webchem


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