Package: rQSAR 1.0.0

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

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.

Authors:Oche Ambrose George [aut, cre]

rQSAR_1.0.0.tar.gz
rQSAR_1.0.0.zip(r-4.5)rQSAR_1.0.0.zip(r-4.4)rQSAR_1.0.0.zip(r-4.3)
rQSAR_1.0.0.tgz(r-4.5-any)rQSAR_1.0.0.tgz(r-4.4-any)rQSAR_1.0.0.tgz(r-4.3-any)
rQSAR_1.0.0.tar.gz(r-4.5-noble)rQSAR_1.0.0.tar.gz(r-4.4-noble)
rQSAR_1.0.0.tgz(r-4.4-emscripten)rQSAR_1.0.0.tgz(r-4.3-emscripten)
rQSAR.pdf |rQSAR.html
rQSAR/json (API)

# Install 'rQSAR' in R:
install.packages('rQSAR', repos = c('https://ocheab.r-universe.dev', 'https://cloud.r-project.org'))
Uses libs:
  • openjdk– OpenJDK Java runtime, using Hotspot JIT

On CRAN:

This package does not link to any Github/Gitlab/R-forge repository. No issue tracker or development information is available.

openjdk

2.00 score 186 downloads 5 exports 87 dependencies

Last updated 11 months agofrom:5fcc3a1572. Checks:8 OK. Indexed: yes.

TargetResultLatest binary
Doc / VignettesOKFeb 03 2025
R-4.5-winOKFeb 03 2025
R-4.5-macOKFeb 03 2025
R-4.5-linuxOKFeb 03 2025
R-4.4-winOKFeb 03 2025
R-4.4-macOKFeb 03 2025
R-4.3-winOKFeb 03 2025
R-4.3-macOKFeb 03 2025

Exports:build_qsar_modelscorrelation_plotsgenerate_descriptors_from_sdfperform_variable_selectionresidual_plots

Dependencies:caretclasscliclockcodetoolscolorspacecorrplotcpp11data.tablediagramdigestdplyre1071fansifarverfingerprintforeachfuturefuture.applygenericsggplot2globalsgluegowergridExtragtablehardhatipredisobanditeratorsitertoolsKernSmoothlabelinglatticelavaleapslifecyclelistenvlubridatemagrittrMASSMatrixmgcvModelMetricsmunsellnlmennetnumDerivparallellypillarpkgconfigplsplyrpngpROCprodlimprogressrproxypurrrR6randomForestrcdkrcdklibsRColorBrewerRcpprecipesreshape2rJavarlangrpartscalesshapesparsevctrsSQUAREMstringistringrsurvivaltibbletidyrtidyselecttimechangetimeDatetzdbutf8vctrsviridisLitewithr

QSAR Workflow

Rendered fromQSAR-Workflow.Rmdusingknitr::rmarkdownon Feb 03 2025.

Last update: 2024-04-03
Started: 2024-04-03