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.
| Version: | 2.0.0 |
| Depends: | R (≥ 3.6.0) |
| Imports: | KernSmooth, MSQC, class (≥ 7.3.14), e1071 (≥ 1.6.7), elasticnet (≥ 1.1), lars (≥ 1.2), MASS (≥ 7.3.45), nnet (≥ 7.3.12), pROC (≥ 1.8), randomForest (≥ 4.6.12), rpart (≥ 4.1.10), tree (≥ 1.0.37), pls (≥ 2.5.0), caret (≥ 6.0-71), stats, graphics, grDevices, utils, methods |
| Suggests: | knitr, rmarkdown, testthat, vdiffr (≥ 0.3.0) |
| Published: | 2022-05-01 |
| Author: | Jacqueline Hughes-Oliver [aut], Jeremy Ash [aut, cre], Atina Brooks [aut] |
| Maintainer: | Jeremy Ash <jrash at ncsu.edu> |
| BugReports: | https://github.com/jrash/ChemModLab/issues |
| License: | GPL-3 |
| URL: | https://github.com/jrash/ChemModLab |
| NeedsCompilation: | no |
| Materials: | NEWS |
| CRAN checks: | chemmodlab results |
| Reference manual: | chemmodlab.pdf |
| Package source: | chemmodlab_2.0.0.tar.gz |
| Windows binaries: | r-devel: chemmodlab_2.0.0.zip, r-release: chemmodlab_2.0.0.zip, r-oldrel: chemmodlab_2.0.0.zip |
| macOS binaries: | r-release (arm64): chemmodlab_2.0.0.tgz, r-oldrel (arm64): chemmodlab_2.0.0.tgz, r-release (x86_64): chemmodlab_2.0.0.tgz, r-oldrel (x86_64): chemmodlab_2.0.0.tgz |
| Old sources: | chemmodlab archive |
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