R Observatory: Metrics for rQSAR version 1.0.0

Balamuta, James Joseph

doi:10.5281/zenodo.21843040

rQSAR

1.0.0Package record

QSAR Modeling with Multiple Algorithms: MLR, PLS, and Random Forest

0packages depend

2.2Kdownloads / year

–test coverage

13/13flavors OK

Overview

About

Maintained by Oche Ambrose GeorgeCRAN page ↗

Quantitative Structure-Activity Relationship (QSAR) modeling is a valuable tool in computational chemistry and drug design, where it aims to predict the activity or property of chemical compounds based on their molecular structure. In this vignette, we present the 'rQSAR' package, which provides functions for variable selection and QSAR modeling using Multiple Linear Regression (MLR), Partial Least Squares (PLS), and Random Forest algorithms.

Install

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

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

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

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-rqsar

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-rQSAR

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-rQSAR

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: 5.7 min · r-release-macos-x86_64

Status changes

OK13 OK2026-08-05
NOTE12 OK, 1 NOTE2026-08-01
OK13 OK2026-06-09
ERROR12 OK, 1 ERROR2026-06-08
OK13 OK2026-05-02

Show 4 earlier changesHide 4 earlier changes

ERROR11 OK, 1 ERROR2026-04-25
OK14 OK2026-04-06
ERROR13 OK, 1 ERROR2026-04-04
OK14 OK2026-03-10

Advisories

none known

How this is measured·How advisories are found

Documentation

In release 1.0.0

READMENoVignettesYes · 1 · dynamicNEWSNoCitation fileNoWebsitenot declared in DESCRIPTION

Help pages: 5
Examples that run: no examples
Exported functions with examples: 0%
Documented parameters: 100%
Return-value docs: 100%
Help pages citing references: 0%

Vignettes (1)

QSAR Workflow HTML

How these are measured

Downloads

2.2K

CRAN downloads in the past year

Rank #22,693 · ~6/day · ~180/mo

Releases R versions

Daily download trend is not available in this view yet.

19630 days

57990 days

2.2K1 year

Compare downloads with other packages →

Also on64 r2u5 autocran

How downloads are counted

Dependencies

Declared dependencies

12 external dependencies (excludes base and recommended)

Installing rQSAR adds 74 packages (39 with compiled code, 77 MB of source tarballs). Heaviest: rcdklibs 19 MB, stringi 11 MB, ggplot2 6.0 MB.

Depends (5)

R >= 3.6.0dplyr corrplot tibble gridExtra

Imports (8)

utilsrcdk ggplot2 caret pls randomForest leapsstats

LinkingTo (0)

none

Suggests (2)

rmarkdown knitr

Enhances (0)

none

Dependency license breakdown →

Reverse dependencies

0direct

0indirect

Nothing depends on this yet.

How these are counted

Code & Tests

People & History

People (1)

Oche Ambrose George

Author, Maintainer since 1.0.0 (2024)

Releases (1)

R
R 4.6.0 released · 2026-04-24
R
R 4.5.0 released · 2025-04-11
R
R 4.4.0 released · 2024-04-24
1.0.0Latest
record
2024-04-02 · current release
R
R 4.3.0 released · 2023-04-21

Package metadata

First published: 2024-04-02
Total releases: 1 / 2 yrs
License: MIT + file LICENSE OSI
Minimum R: ≥ 3.6.0
Download size: 208 KB

Cite

Cite this package

Run in R for the authors' preferred citation:

citation("rQSAR")

Format

George, O. A. (2024). rQSAR: QSAR Modeling with Multiple Algorithms: MLR, PLS, and Random Forest (Version 1.0.0) [Computer software]. https://doi.org/10.32614/CRAN.package.rQSAR

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 rQSAR version 1.0.0 [Data set]. HJJB, LLC. Data release v2026-10-23. https://doi.org/10.5281/zenodo.21843040

From data release v2026-10-23, which the citation names so these numbers can be found later. More on citing and the projects behind them.

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