Package: rQSAR 1.0.0

Oche Ambrose George

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.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://cran.r-universe.dev', 'https://cloud.r-project.org'))

Peer review:

Uses libs:
  • openjdk– OpenJDK Java runtime, using Hotspot JIT

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

openjdk

2.00 score 156 downloads 5 exports 86 dependencies

Last updated 8 months agofrom:5fcc3a1572. Checks:OK: 2. Indexed: no.

TargetResultDate
Doc / VignettesOKNov 29 2024
R-4.5-linuxOKNov 29 2024

Exports:build_qsar_modelscorrelation_plotsgenerate_descriptors_from_sdfperform_variable_selectionresidual_plots

Dependencies:caretclasscliclockcodetoolscolorspacecorrplotcpp11data.tablediagramdigestdplyre1071fansifarverfingerprintforeachfuturefuture.applygenericsggplot2globalsgluegowergridExtragtablehardhatipredisobanditeratorsitertoolsKernSmoothlabelinglatticelavaleapslifecyclelistenvlubridatemagrittrMASSMatrixmgcvModelMetricsmunsellnlmennetnumDerivparallellypillarpkgconfigplsplyrpngpROCprodlimprogressrproxypurrrR6randomForestrcdkrcdklibsRColorBrewerRcpprecipesreshape2rJavarlangrpartscalesshapeSQUAREMstringistringrsurvivaltibbletidyrtidyselecttimechangetimeDatetzdbutf8vctrsviridisLitewithr

QSAR Workflow

Rendered fromQSAR-Workflow.Rmdusingknitr::rmarkdownon Nov 29 2024.

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