chemmodlab 1.1.0

• 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 1.0.0

Feature complete release of chemmodlab on CRAN