NEWS.md

In jrash/chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models

chemmodlab 2.0.0

Major changes

• This version of chemmodlab has all of the functionality mentioned in the following paper: https://arxiv.org/abs/1912.09526

• Added function PerfCurveBands which constructs a confidence band for a recall curve.

• Added function PerfCurveTest which performs a hypothesis test for the difference between two performance curves.

• Added function HitEnrich which plots hit enrichment curves and confidence bands.

• Added function HitEnrichDiff which plots the difference between hit enrichment curves and confidence bands.

chemmodlab 1.1.0

Major changes

• This version of chemmodlab has all of the functionality mentioned in the following paper: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0309-4

• Added function ApplicabilityDomain which uses a Hotelling T2 control chart to identify outliers in an external data set for which predictions are desired, hence identifying observations whose model predictions may be considered extrapolations.

• ModelTrain now has a S3 method which accepts molecule objects that are created by the package rcdk. rcdk supports most of the widely used chemical file formats (SMILES, SDF, InChI, Mol2, CML, etc). When molecules are provided to ModelTrain, the names of predefined descriptor sets and/or fingerprints must also be provided.y

chemmodlab 1.0.1

Bug fixes

• CombineSplits() when ppv was used as the model performance measure, it at times evaluated to NA because there were no predicted positives for a model. Performance() may be used to find these cases. The ppv for these splits is now imputed using the mean of the other splits that are not NA. If there are no splits that are not NA, CombineSplits() returns an error

chemmodlab 1.0.0

First feature complete release of chemmodlab on CRAN

jrash/chemmodlab documentation built on May 18, 2023, 8:42 p.m.