WolframFunctionRepositoryContribs

List of contributions made to the Wolfram Function Repository
All of these are released as CC BY 4.0 and source code can be downloaded from the links below.

Cheminformatics

• MoleculeNeutralize: Neutralize the ionic form of a molecule provided as a Molecule, SMILES, or InChI string
• MACCSKeys: Compute the 166-bit MACCS (Molecular ACCess System) key. Includes some cute visualization options
• MolecularGraphAutocorrelation: Compute molecular graph autocorrelation vectors, convolved over atomic properties.

General

• MapBatched: Maps a function to a list or association, inserting an operation between batches (facilitates inserting a Pause between queries to a series of RESTful API calls)

Wolfram Data Repository Contributions

List of contributions made to the Wolfram Data Repository All of these are released as CC BY 4.0. Links below contain usage examples as well as access to the dataset as CSV, JSON, TSV, and WL formats.

Cheminformatics

• Hansen Solubility Parameters of 211 common solvents. For more information see the wikipedia and Charles Hansen's website. This merges two data sets, a review paper by Zeng et al. and Steven Abbott's website