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

It appears you don't have a PDF plugin for this browser. You can click here to download the reference manual.


1.1.0 by Jeremy Ash, 8 months 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