rQSAR
QSAR Modeling with Multiple Algorithms: MLR, PLS, and Random Forest
Description
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.
Downloads
251
Last 30 days
19722nd
595
Last 90 days
2K
Last year
Trend: +81.9% (30d vs prior 30d)
0
Last 30 days
23
Last 90 days
91
Last year
Trend: -100% (30d vs prior 30d)
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 13 OK · 0 NOTE · 0 WARNING · 0 ERROR · 0 FAILURE Jun 9, 2026
ERROR 12 OK · 0 NOTE · 0 WARNING · 1 ERROR · 0 FAILURE Jun 8, 2026
package dependencies
Package required but not available: ‘caret’ See section ‘The DESCRIPTION file’ in the ‘Writing R Extensions’ manual.
OK 13 OK · 0 NOTE · 0 WARNING · 0 ERROR · 0 FAILURE May 2, 2026
ERROR 11 OK · 0 NOTE · 0 WARNING · 1 ERROR · 0 FAILURE Apr 25, 2026
package dependencies
Package required but not available: ‘caret’ See section ‘The DESCRIPTION file’ in the ‘Writing R Extensions’ manual.
OK 14 OK · 0 NOTE · 0 WARNING · 0 ERROR · 0 FAILURE Apr 6, 2026
ERROR 13 OK · 0 NOTE · 0 WARNING · 1 ERROR · 0 FAILURE Apr 3, 2026
package dependencies
Package required but not available: ‘rcdk’ See section ‘The DESCRIPTION file’ in the ‘Writing R Extensions’ manual.
OK 14 OK · 0 NOTE · 0 WARNING · 0 ERROR · 0 FAILURE Mar 10, 2026
Code
Structure
Lines of code
436
Files
23
Compiled share
0%
Has compiled src
No
Language breakdown
API
Exported functions
5
Internal functions
0
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
–
Roxygen coverage
100%
Has pkgdown
No
NEWS present
No
Health & Security signals
Informational signals; not verdicts.
on.exit coverage
–
Unsafe pattern score
0
Dep constraint coverage
8.3%
Secret pattern count
0
Bundled 3rd-party code
2 items
Portability & License
Min R version
3.6.0
System requirements
–
C++ standard
–
License
MIT + file LICENSE
License flags
SPDX valid, OSI approved
History
Versions
1
First release
2024-04-02
Latest release
2024-04-02
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.
Dependency Network
Version History
1 trackedR Observatory began tracking this package on Mar 10, 2026; it first appeared on CRAN Apr 2, 2024. Releases before tracking aren’t shown.