R Observatory: Metrics for rdkitpyr version 0.2.1

Balamuta, James Joseph

doi:10.5281/zenodo.21843040

rdkitpyr

0.2.1Package record

Task-Oriented Cheminformatics in R Using 'RDKit' via 'Python'

0packages depend

3Kdownloads / year

69.1%test coverage

13/13flavors OK

Overview

About

Maintained by Andrey SamokhinCRAN page ↗GitHub ↗Website ↗Issues ↗

A task-oriented R interface to the 'RDKit' https://www.rdkit.org library through its 'Python' API via 'reticulate'. The package offers high-level cheminformatics functionality, including molecule parsing, descriptor calculation, and fingerprint generation without replicating the native structure of 'RDKit'.

Changes in 0.2.1

New features

Added support for MACCS, RDKit, and Morgan fingerprint calculations.
Added bulk descriptor calculation, along with individual calculations for

average molecular weight and exact mass.

Added a verbose argument to control warning and error messages emitted by

the RDKit backend (Mikhail Khrisanfov).

Internal changes

Imported internal Python functions as a module.
Refactored and enhanced Python I/O for molecule handling (Mikhail Khrisanfov).

From NEWS.md in the release

Install

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

install.packages("rdkitpyr", 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("AndreySamokhin/rdkitpyr")

Development version from AndreySamokhin/rdkitpyr. 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-rdkitpyr

Fast Ubuntu binaries via r2u (no compilation). The cranapt setup runs once and is skipped when it is already enabled. We list this channel from recorded r2u download activity rather than from a live index of the repository, so treat it as last known rather than guaranteed.

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-rdkitpyr

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-rdkitpyr

RPMs auto-built from CRAN on openSUSE OBS (Tumbleweed). We list this channel from recorded autoCRAN download activity rather than from a live index of the repository, so treat it as last known rather than guaranteed.

Health

CRAN checks

13OK

CRAN check page ↗

Slowest check: 1.8 min · r-oldrel-windows-x86_64

Status changes

OK13 OK2026-08-05
NOTE12 OK, 1 NOTE2026-08-01
OK13 OK2026-03-10

Advisories

none known

How this is measured·How advisories are found

Documentation

In release 0.2.1

READMEYes · 231 wordsVignettesNoNEWSYes · 100% structured · mentions 0.2.1Citation fileNoWebsiteYes

Help pages: 13
Examples that run: 100%11 run in a plain check (11 of them under a condition)
Exported functions with examples: 92%
Documented parameters: 100%
Return-value docs: 100%
Help pages citing references: 0%

How these are measured

Downloads

3K

CRAN downloads in the past year

Rank #17,288 · ~8/day · ~248/mo

Releases R versions

Daily download trend is not available in this view yet.

29030 days

72690 days

3K1 year

Compare downloads with other packages →

Also on46 r2u7 autocran

How downloads are counted

Repository

andreysamokhin/rdkitpyr ↗Account: AndreySamokhin

1Stars

1Forks

0Open issues

1Open PRs

2Releases

4Commits

1Commit identities

4 commits · Last activity 2026-03-06 · 0% stars, 30d

Responsiveness

How these are sampled

PRs merged (all time): 100%
Median days to close, 50 most recently updated closed issues: not measured
Median days to close, 50 most recently updated closed PRs: 0

Stars over time

2026-03-27 · 12026-07-07 · 1

How these are measured

PracticesBeta

Checks run against github.com/andreysamokhin/rdkitpyr on 2026-10-11.

No development-tooling practices detected in the upstream repository.

How this is detected·Detection ruleset v3 (2026-09-26)

Dependencies

Declared dependencies

2 external dependencies (excludes base and recommended)

Installing rdkitpyr adds 10 packages (7 with compiled code, 5.5 MB of source tarballs). Heaviest: Rcpp 1.8 MB, reticulate 1.6 MB, jsonlite 1.0 MB.

Depends (1)

R >= 3.5.0

Imports (2)

reticulateutils

LinkingTo (0)

none

Suggests (1)

testthat

Enhances (0)

none

Dependency license breakdown →

Reverse dependencies

0direct

0indirect

Nothing depends on this yet.

How these are counted

Code & Tests

Datasets

People & History

People (1)

Andrey Samokhin

Releases (1)

R
R 4.6.0 released · 2026-04-24
0.2.1Latest
record
2026-03-05 · current release
R
R 4.5.0 released · 2025-04-11

Package metadata

First published: 2026-03-05
Total releases: 1 / 1 yrs
License: MIT + file LICENSE OSI
Minimum R: ≥ 3.5.0
Bundled data: 1.5 KB / 1 file
Download size: 21 KB

Cite

Cite this package

Run in R for the authors' preferred citation:

citation("rdkitpyr")

Format

Samokhin, A. (2026). rdkitpyr: Task-Oriented Cheminformatics in R Using 'RDKit' via 'Python' (Version 0.2.1) [Computer software]. https://doi.org/10.32614/CRAN.package.rdkitpyr

This package has no citation file, so citation() returns this entry built from DESCRIPTION.

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 rdkitpyr version 0.2.1 [Data set]. HJJB, LLC. Data release v2026-10-18. https://doi.org/10.5281/zenodo.21843040

From data release v2026-10-18, which the citation names so these numbers can be found later. More on citing and the projects behind them.

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