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chemmodlab  

A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models
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]
All associated links for this package
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 23 Apr. 2025.
Previous versions and publish date:
1.0.0 (2017-04-22 01:23), 1.1.0 (2020-09-07 12:00), 2.0.0 (2022-05-02 01:30)
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