Interface to the 'CDK' Libraries [R package rcdk version 3.8.2]

Rajarshi Guha

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: 3.8.2

Depends: rcdklibs (≥ 2.9)

Imports: fingerprint, rJava, methods, png, iterators, itertools

Suggests: xtable, RUnit, knitr, rmarkdown, devtools

Published: 2025年11月30日

DOI: 10.32614/CRAN.package.rcdk

Author: Rajarshi Guha ORCID iD [aut, cph], Zachary Charlop-Powers ORCID iD [cre], Emma Schymanski ORCID iD [ctb], Egon Willighagen ORCID iD [ctb]

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

BugReports: https://github.com/CDK-R/cdkr/issues

License: LGPL-2 | LGPL-2.1 | LGPL-3 [expanded from: LGPL]

URL: https://github.com/CDK-R/cdkr

NeedsCompilation: no

SystemRequirements: Java (>= 8)

Citation: rcdk citation info

Materials: NEWS, ChangeLog

In views: ChemPhys

CRAN checks: rcdk results

Documentation:

Reference manual: rcdk.html , rcdk.pdf

Vignettes: Performance Notes (source, R code)
Handling Molecular Formulae (source, R code)
Using the CDK from R (source, R code)

Downloads:

Package source: rcdk_3.8.2.tar.gz

Windows binaries: r-devel: rcdk_3.8.2.zip, r-release: rcdk_3.8.2.zip, r-oldrel: rcdk_3.8.2.zip

macOS binaries: r-release (arm64): rcdk_3.8.2.tgz, r-oldrel (arm64): rcdk_3.8.2.tgz, r-release (x86_64): rcdk_3.8.2.tgz, r-oldrel (x86_64): rcdk_3.8.2.tgz

Old sources: rcdk archive

Reverse dependencies:

Reverse depends: LipinskiFilters

Reverse imports: DeepPINCS, FastRet, fioRa, pubchem.bio, RMassBank, rQSAR, RxnSim

Reverse suggests: webchem

Linking:

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