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: | 2025-11-30 |
| DOI: | 10.32614/CRAN.package.rcdk |
| Author: | Rajarshi Guha 
[aut, cph],
Zachary Charlop-Powers
[cre],
Emma Schymanski
[ctb],
Egon Willighagen
[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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