Functionality to automatically obtain transformation products for a given set of parent compounds.
generateTPs(algorithm, ...)A character string describing the algorithm that should be
used: "biotransformer", "logic", "library", "library_formula", "cts"
Any parameters to be passed to the selected TP generation algorithm.
A transformationProducts (derived) object containing all generated TPs.
generateTPs is a generic function that will generate transformation products by one of the supported algorithms. The actual
functionality is provided by algorithm specific functions such as generateTPsBioTransformer and generateTPsLogic. While these
functions may be called directly, generateTPs provides a generic interface and is therefore usually preferred.
The transformationProducts output class and its methods and the algorithm specific functions:
generateTPsBioTransformer, generateTPsLogic, generateTPsLibrary, generateTPsLibraryFormula, generateTPsCTS
The derived class transformationProductsStructure for more specific methods to post-process TP
data.