R Observatory: Metrics for rcdk version 3.8.2

Balamuta, James Joseph

doi:10.5281/zenodo.21843040

rcdk

3.8.2

Interface to the 'CDK' Libraries

9packages depend

33.9Kdownloads / year

39.7%test coverage

13/13checks pass

Overview

About

Maintained by Zachary Charlop-PowersFirst published 2006-10-0448 releasesCRAN page ↗GitHub ↗

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.

Install

R (CRAN)pak (dev)Ubuntu (r2u)Fedora (COPR)openSUSE (OBS)

install.packages("rcdk", repos = "https://cloud.r-project.org/")

Installs the current CRAN release. Prebuilt binaries on Windows and macOS.

if (!requireNamespace("pak", quietly = TRUE))
  install.packages("pak", repos = "https://cloud.r-project.org/")
pak::pak("CDK-R/cdkr")

Development version from CDK-R/cdkr. Installs pak first if it is not already available.

Release

# enable cranapt (r2u) if it is not already set up, then install
grep -rqs r2u.stat.illinois.edu /etc/apt/sources.list /etc/apt/sources.list.d/ \
  || curl -fsSL https://raw.githubusercontent.com/eddelbuettel/r2u/master/inst/scripts/add_cranapt_noble.sh | sudo bash
sudo apt install -y r-cran-rcdk

Fast Ubuntu binaries via r2u (no compilation). The cranapt setup runs once and is skipped when it is already enabled.

bspm (used by r2u) also needs make: sudo apt install make

# enable the iucar/cran COPR if it is not already present, then install
ls /etc/yum.repos.d/*iucar*cran*.repo >/dev/null 2>&1 \
  || sudo dnf copr enable -y iucar/cran
sudo dnf install -y R-CRAN-rcdk

RPMs from the iucar/cran COPR, rebuilt from CRAN.

For install.packages() integration in R, also: sudo dnf install R-CoprManager

# add the autoCRAN OBS repo (Tumbleweed) if it is missing, then install
zypper -q lr | grep -qi autoCRAN \
  || sudo zypper addrepo https://download.opensuse.org/repositories/devel:/languages:/R:/autoCRAN/openSUSE_Tumbleweed/devel:languages:R:autoCRAN.repo
sudo zypper install -y R-rcdk

RPMs auto-built from CRAN on openSUSE OBS (Tumbleweed).

Health

CRAN checks

13OK

Slowest check: 2.9 min · r-oldrel-windows-x86_64

Code health

Yes

Tests · ratio 0.03

39.7%

Coverage · measured lines

100%

Documentation · exports

7

Dependencies · direct

Check history

OK2026-08-05
13 OK · 0 NOTE · 0 WARNING · 0 ERROR · 0 FAILURE
NOTE2026-08-01
12 OK · 1 NOTE · 0 WARNING · 0 ERROR · 0 FAILURE
OK2026-04-06
14 OK · 0 NOTE · 0 WARNING · 0 ERROR · 0 FAILURE
ERROR2026-04-04
13 OK · 0 NOTE · 0 WARNING · 1 ERROR · 0 FAILURE
OK2026-03-10
14 OK · 0 NOTE · 0 WARNING · 0 ERROR · 0 FAILURE

Documentation

READMENoVignettesYes · dynamicpkgdown siteNoNEWSYes · 100% structuredCode of conductNoContributing guideNo

Examples that run: 72%
Documented parameters: 98%
Return-value docs: 65%
References docs: 8%

Downloads

33.9K

CRAN downloads in the past year

Rank #2,894 · ~93/day · ~2.8K/mo

Releases R versions

Daily download trend is not available in this view yet.

1.4K30 days

4.9K90 days

33.9K1 year

Compare downloads with other packages →

Also on349 r2u2.2K conda_forge73 c2d4u

Repository

GitHub ↗ cdk-r/cdkr

45Stars

26Forks

26Open issues

0Open PRs

2Releases

663Commits

22Contributors

rcdkjava

663 commits · Last activity 2025-11-30 · 0% stars, 30d

Stars over time

2025-06-24 · 442026-07-07 · 45

Repository practices

Upstream repositoryBeta

3 development-tooling and community-health practices detected across 3 families in the upstream repository

Checks run against github.com/cdk-r/cdkr on 2026-08-16.

Continuous integration (1)

GitHub Actions

Docs source (1)

README.Rmd

Governance and community (1)

Issue templates

How this is detected·Detection ruleset v1 (2026-07-18)

Dependencies

Declared dependencies

11 external dependencies (excludes base and recommended)

Depends (1)

rcdklibs

Imports (6)

fingerprint rJavamethodspng iterators itertools

LinkingTo (0)

none

Suggests (5)

xtable RUnit knitr rmarkdown devtools

Enhances (0)

none

Dependency license breakdown →

Reverse dependencies

9direct

1indirect

LipinskiFilters FastRet InterpretMSSpectrum RxnSim fioRa pubchem.bio rQSAR REFT webchem

Code & Tests

Datasets

People & History

People (4)

Maintainer (1)

Zachary Charlop-Powers

Maintainer · added in 3.3.5

Authors (1)

Rajarshi Guha

Author, Copyright holder

Contributors (2)

Emma Schymanski

Contributor · added in 3.4.3

Egon Willighagen

Contributor · added in 3.8.2

Copyright holders (1)

Rajarshi Guha

Author, Copyright holder

Package Timeline

48 releases. Pick two to compare their code metrics. R releases are shown for context.

R
R 4.6.0 released · 2026-04-24
3.8.2Latest
2025-11-30 · current release · diff ↗
R
R 4.5.0 released · 2025-04-11
R
R 4.4.0 released · 2024-04-24
3.8.1
2023-07-02 · diff ↗
unarchivedReturned to CRAN
2023-07-02
archivedRemoved from CRAN
2023-06-20
issues were not corrected in time Incorrect Java specification, including requiring a SDK, then no 'SystemRequirements' (does need Java, and Java >= 8)
3.8.0
2023-06-12 · diff ↗
R
R 4.3.0 released · 2023-04-21
3.7.0
2022-09-26 · diff ↗
R
R 4.2.0 released · 2022-04-22
3.6.0
2021-10-17 · diff ↗
R
R 4.1.0 released · 2021-05-18
R
R 4.0.0 released · 2020-04-24
3.5.0
2020-03-11 · diff ↗
unarchivedReturned to CRAN
2020-03-11

Show 62 earlier events

3.4.7.2
2019-12-21 · diff ↗
R
R 3.6.0 released · 2019-04-26
3.4.7.1
2018-09-26 · diff ↗
orphanedOrphaned by its maintainer
2018-09-26
issues with recent Java versions were not corrected despite reminders
3.4.7
2018-04-30 · diff ↗
R
R 3.5.0 released · 2018-04-23
3.4.5
2017-10-31 · diff ↗
3.4.3
2017-07-21 · diff ↗
R
R 3.4.0 released · 2017-04-21
3.3.8
2016-11-26 · diff ↗
3.3.6
2016-06-02 · diff ↗
3.3.5
2016-05-16 · diff ↗
R
R 3.3.0 released · 2016-05-03
R
R 3.2.0 released · 2015-04-16
3.3.2
2014-10-13 · diff ↗
3.3.1
2014-10-08 · diff ↗
3.3.0
2014-08-31 · diff ↗
3.2.9.1
2014-08-17 · diff ↗
R
R 3.1.0 released · 2014-04-10
3.2.3.2
2013-10-07 · diff ↗
R
R 3.0.0 released · 2013-04-03
3.2.0.2
2013-03-15 · diff ↗
3.1.21
2012-11-18 · diff ↗
3.1.20.1
2012-09-01 · diff ↗
3.1.9
2012-07-06 · diff ↗
3.1.8.1
2012-06-20 · diff ↗
R
R 2.15.0 released · 2012-03-30
3.1.7
2012-02-27 · diff ↗
3.1.4
2011-11-02 · diff ↗
R
R 2.14.0 released · 2011-10-31
3.1.3
2011-08-11 · diff ↗
3.1.2
2011-07-23 · diff ↗
3.1.1
2011-06-19 · diff ↗
R
R 2.13.0 released · 2011-04-13
3.0.5
2010-11-08 · diff ↗
3.0.4
2010-10-23 · diff ↗
R
R 2.12.0 released · 2010-10-15
3.0.3
2010-10-12 · diff ↗
3.0.1
2010-09-29 · diff ↗
3.0
2010-09-25 · diff ↗
2.9.23
2010-05-22 · diff ↗
2.9.21
2010-05-10 · diff ↗
2.9.20
2010-05-08 · diff ↗
2.9.19
2010-05-06 · diff ↗
R
R 2.11.0 released · 2010-04-22
2.9.6
2009-11-01 · diff ↗
R
R 2.10.0 released · 2009-10-26
2.9.4
2009-08-24 · diff ↗
2.9.3
2009-07-18 · diff ↗
R
R 2.9.0 released · 2009-04-17
2.9.2
2009-02-25 · diff ↗
R
R 2.8.0 released · 2008-10-20
R
R 2.7.0 released · 2008-04-22
2.8.1
2008-04-08 · diff ↗
2.8
2008-04-04 · diff ↗
2.7
2008-02-27 · diff ↗
R
R 2.6.0 released · 2007-10-03
R
R 2.5.0 released · 2007-04-24
2.6.1
2006-11-29 · diff ↗
2.5
2006-11-02 · diff ↗
2.4
2006-10-04
R
R 2.4.0 released · 2006-10-03

Package metadata

First published: 2006-10-04
Total releases: 48 / 20 yrs
License: LGPL
Bundled data: 3.9 KB / 1 file
Download size: 284 KB
Installed size: not tracked yet
With dependencies: not tracked yet

Appears in task views

Chemometrics and Computational Physics

Cite

Cite this package

Run in R for the authors' preferred citation:

citation("rcdk")

Format

Charlop-Powers, Z., Guha, R., Schymanski, E., & Willighagen, E. (2025). rcdk: Interface to the 'CDK' Libraries (Version 3.8.2) [Computer software]. https://doi.org/10.32614/CRAN.package.rcdk

This is what citation() produces when a package has no citation file of its own. If it prints something else, use that.

Cite the R Observatory

For a number measured here: a download total, a coverage figure, an archival date.

Format

APA

Balamuta, J. J. (2026). R Observatory: Metrics for rcdk version 3.8.2 [Data set]. HJJB, LLC. Data release v2026-08-22. https://doi.org/10.5281/zenodo.21843040

From data release v2026-08-22, which the citation names so these numbers can be found later. More on citing and the projects behind them.

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