build_qsar_models {rQSAR}

Build QSAR models with k-fold cross-validation

Description

This function builds QSAR (Quantitative Structure-Activity Relationship) models using multiple algorithms such as Multiple Linear Regression (MLR), Partial Least Squares (PLS), and Random Forest with k-fold cross-validation.

Usage

build_qsar_models(data_file, k = 5)

Arguments

data_file

The file path of the dataset.

k

The number of folds for cross-validation (default is 5).

Value

A list containing MLR, PLS, and Random Forest models with their predictions, actuals, and formulas.