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chemmodlab
View on CRAN: Click
here
Download and install chemmodlab package within the R console
Install from CRAN:
install.packages("chemmodlab")
Install from Github:
library("remotes")
install_github("cran/chemmodlab")
Install by package version:
library("remotes")
install_version("chemmodlab", "2.0.0")
Attach the package and use:
library("chemmodlab")
Maintained by
Jeremy Ash
[Scholar Profile | Author Map]
[Scholar Profile | Author Map]
First Published: 2017-04-22
Latest Update: 2022-05-01
Description:
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.
How to cite:
Jeremy Ash (2017). chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models. R package version 2.0.0, https://cran.r-project.org/web/packages/chemmodlab. Accessed 28 Mar. 2025.
Previous versions and publish date:
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Other R packages that chemmodlab depends,
imports, suggests or enhances
Functions, R codes and Examples using
the chemmodlab R package
Some associated functions: ApplicabilityDomain . CombineSplits . HitEnrich . HitEnrichDiff . MakeModelDefaults . ModelTrain . PerfCurveBands . PerfCurveTest . aid364 . chemmodlab . plot.chemmodlab . pparg .
Some associated R codes: accum_curve.R . aid364.R . applicability_domain.R . data.R . hit_enrich_curve.R . mcs_plot.R . model_assess.R . model_train.R . model_train_generic.R . model_train_utilities.R . models.R . output_progress.R . performance_measures.R . plot_results.R . read_in_data.R . set_model_params.R . Full chemmodlab package functions and examples
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