Extensions to Python and Avogadro

The server platform has an extensive RESTful API that is used by the web widgets, Jupyter components, and web application. These same interfaces have been reused in a Python client that can interact with the server using an API key, offering simple job monitoring, structure upload, etc. This gives a simple path to upload a number of existing files from the command line in an automated fashion, or to augment existing workflows with upload to a data server in order to benefit from the capabilities provided by this platform.
The Avogadro application has made use of web databases for many years. These have been read-only, and offered an intuitive way to search and import existing structures. This includes searching the Protein Data Bank, or the Cactus structure resolution services \cite{resolver} where users can simply type the name of a chemical to search for and retrieve a structure if found. These capabilities were very popular with users, but offered no ability to share results, or generate new data that was made available through a chemical data platform.
A plugin has been developed for the Avogadro application that can perform basic searches of the data available. Far more interesting is the ability to use an API key for an authenticated user to upload chemical structures, and request calculations. This makes a host of capabilities available to the desktop tool, and readily enhances all data passing through the platform by adding additional metadata, search, and discoverability. The Avogadro tool can be used to download a structure, or drawing one freehand, with basic geometry optimization available locally using Open Babel. The user can then upload the structure to the server, making it available on the web frontend, and they can request a calculation using the plugin interface (Fig. \ref{497198}). The result can be downloaded and visualized when ready, or the user can share a link to the record created and share it more widely on their local intranet, or the wider internet if using a publicly hosted instance.