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.


Reference manual

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1.1.0 by Jeremy Ash, a year ago


Report a bug at https://github.com/jrash/ChemModLab/issues

Browse source code at https://github.com/cran/chemmodlab

Authors: Jacqueline Hughes-Oliver [aut] , Jeremy Ash [aut, cre] , Atina Brooks [aut]

Documentation:   PDF Manual  

GPL-3 license

Imports fingerprint, rcdk, MSQC, class, e1071, elasticnet, lars, MASS, nnet, pROC, randomForest, rpart, tree, pls, caret, stats, graphics, grDevices, utils, methods

Suggests knitr, rmarkdown

See at CRAN