build_qsar_models {rQSAR} | R Documentation |
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.
[Package rQSAR version 1.0.0 Index]