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<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
<pkgmetadata>
	<longdescription>
		QSAR Modelling Using Genetic Algorithm Based Variable Selection
		// Implements genetic algorithm-based variable selection for
		building quantitative structure-activity relationship (QSAR)
		models. The package provides a workflow for selecting optimal
		predictor subsets from large descriptor spaces using leave-one-
		out cross-validation (LOOCV) with Q2 as the fitness criterion.
		Features include automatic handling of multicollinearity via
		variance inflation factor (VIF) thresholding, customizable
		genetic algorithm operators, and diagnostic tools for model
		evaluation. Supports both training set optimization and
		external validation, plus nested (double) cross-validation for
		unbiased performance estimation and predictor stability
		diagnostics. Built-in visualization functions include Q2 curves
		and Williams plots to assess model applicability domain. The
		method is demonstrated in papers predicting antibacterial
		activity by Araya-Cloutier et al. (2018)
		doi:10.1038/s41598-018-27545-4 and Kalli et al. (2021)
		doi:10.1038/s41598-021-92964-9.
	</longdescription>
</pkgmetadata>
