gaQSAR
QSAR Modelling Using Genetic Algorithm Based Variable Selection
Description
Implements genetic algorithm-based variable selection for building quantitative structure-activity relationship (QSAR) models. The package provides a workflow for selecting optimal predictor subsets from large descriptor spaces using leave-one-out cross-validation (LOOCV) with Q2 as the fitness criterion. Features include automatic handling of multicollinearity via variance inflation factor (VIF) thresholding, customizable genetic algorithm operators, and diagnostic tools for model evaluation. Supports both training set optimization and external validation, plus nested (double) cross-validation for unbiased performance estimation and predictor stability diagnostics. Built-in visualization functions include Q2 curves and Williams plots to assess model applicability domain. The method is demonstrated in papers predicting antibacterial activity by Araya-Cloutier et al. (2018) <doi:10.1038/s41598-018-27545-4> and Kalli et al. (2021) <doi:10.1038/s41598-021-92964-9>.
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CRAN Check Status
Show all 13 flavors
| Flavor | Status |
|---|---|
| r-devel-linux-x86_64-debian-clang | OK |
| r-devel-linux-x86_64-debian-gcc | OK |
| r-devel-linux-x86_64-fedora-clang | OK |
| r-devel-linux-x86_64-fedora-gcc | OK |
| r-devel-windows-x86_64 | OK |
| r-oldrel-macos-arm64 | OK |
| r-oldrel-macos-x86_64 | OK |
| r-oldrel-windows-x86_64 | OK |
| r-patched-linux-x86_64 | OK |
| r-release-linux-x86_64 | OK |
| r-release-macos-arm64 | OK |
| r-release-macos-x86_64 | OK |
| r-release-windows-x86_64 | OK |
Check History
OK 8 OK · 0 NOTE · 0 WARNING · 0 ERROR · 0 FAILURE Jun 25, 2026
Code
Structure
Lines of code
5,158
Files
63
Compiled share
0%
Has compiled src
No
Language breakdown
API
Exported functions
17
Internal functions
19
Recent export changes
Testing & CI
Has tests
No
Test-to-code ratio
0.00
testthat edition
–
CI present
No
CI type
[]
PR gated
No
Docs
Return-value doc rate
100%
\dontrun example ratio
0%
Roxygen coverage
100%
Has pkgdown
No
NEWS present
Yes
Health & Security signals
Informational signals; not verdicts.
on.exit coverage
–
Unsafe pattern score
0
Dep constraint coverage
0%
Secret pattern count
0
Bundled 3rd-party code
2 items
Portability & License
Min R version
–
System requirements
–
C++ standard
–
License
GPL-3
License flags
SPDX valid, OSI approved
History
Versions
1
First release
2026-06-24
Latest release
2026-06-24
Avg cadence
–
Cold removal rate
–
Dep drift
0
Per-file churn detail lives in the source pipeline: https://github.com/r-observatory/cran-code-metrics.