MongoChem

MongoChem began life as a desktop application to make it easier for individuals, groups and organizations to collect and search their small molecule data sets. It was a cross-platform, open source application that built on the capabilities of the Visualization Toolkit (VTK), Qt and MongoDB to enable simple desktop cheminformatics. It ccould connect to a local or remote database, ingest new data from different sources and enable search and analysis of that data. It can apply informatics techniques to the data it contains to search for structures with particular properties. Work is ongoing to more tightly integrate computational job storage and search.

More recently is has shifted focus, a MongoChemWeb prototype that exposes some of the same data to the web, using VTKWeb and Tangelo to display/share the same data that the desktop application interacts with was developed. The demo is currently live, and shows some of the data generated by the Harvard Clean Energy Project. More recently we have build on the Girder and Jupyter projects to offer a chemically aware data server with a single page web application coupled with a Jupyter interface. The clip below demonstrates the current state of the project:

This was recently selected for funding, and is being developed under DoE Office of Science Contract DE-SC0017193. The project features a central data server, RESTful interfaces, web and Jupyter interfaces. All code is available on GitHub, and during the Phase II development we will be creating turnkey Docker containers, as well as putting up usable demonstration capabilities.