chemmodlab (1.0.0)

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A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models.

Contains a set of methods for fitting models and methods for validating the resulting models. The statistical methodologies comprise a comprehensive collection of approaches whose validity and utility have been accepted by experts in the Cheminformatics field. As promising new methodologies emerge from the statistical and data-mining communities, they will be incorporated into the laboratory. These methods are aimed at discovering quantitative structure-activity relationships (QSARs). However, the user can directly input their own choices of descriptors and responses, so the capability for comparing models is effectively unlimited.

Maintainer: Jeremy Ash
Author(s): Jacqueline Hughes-Oliver [aut], Jeremy Ash [aut, cre], Atina Brooks [aut]

License: GPL-3

Uses: caret, class, e1071, elasticnet, pls, tree, knitr, rmarkdown

Released over 2 years ago.



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