In Post 1, I mentioned that there are two overarching types of code planned to be added: Fetcher Classes and Convenience Functions.

At the moment, there are plans for four Convenience Functions:

  1. from_pdb() — already implemented pre-GSoC – need to be refactored to use new Fetcher Classes REST API: (https://files.wwpdb.org/download/)

  2. from_alphafold() — targets the AlphaFold database
    REST API: (https://alphafold.ebi.ac.uk/api/prediction/)

  3. from_mddb() — targets the Molecular Dynamics Data Bank
    REST API: (https://mdposit.mddbr.eu/api/rest/docs/)

  4. from_doi() — targets supplementary information from any DOI
    Implementation: internal pooch implementation

A more tentative Convenience Function is from_materials_project(), since it would require users to register for their own API keys.

Materials Project API: Materials Project API documentation

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