As part of the Open Chemistry platform, we have developed a state-of-the-art web application. This app is the starting point to fire up the JupyterLab environment that is used to run and analyze calculations. The web app provides facilities to create an account or authenticate with existing OAuth providers such as Google or NERSC. It is also a convenient place to browse through the molecular structures in the database or to visualize the results of calculations.
Basic search is provided to filter structures and calculations based on the molecule name, InChI, or SMILES. Internal navigation is possible, cross linking all the calculations associated with a specific molecule and viceversa. In the detailed page of a structure or calculation there are links to download the data in various formats, such as cjson, xyz, sdf, or the raw output of the simulation code.
From the technical point of view, the application is written using the React + Redux framework in a mixture of JavaScript and TypeScript. The server component is completely decoupled from the application, and communication between the two only happens via the REST API. For the 3D visualization elements we rely once again on the reusable <oc-molecule/> component.
Possibly figure, screenshot. Add react details and more.