MaterialsBase

In quantitative structure-activity relationship (QSAR) or studies, large number of numeric chemical descriptors are calculated for the compounds under study. These chemical descriptor datasets can vary from depending on both the study focus and the software used to generate them, and for larger studies, data management constitutes a challenge to the research process. Materialsbase is a free and open-source software project, currently being written to improve the data handling and access of chemical descriptor and property data. In the last few months, Materialsbase has gone from consisting of only a back-end server and API, to also including a front-end web application, allowing researchers to view and access information from a browser. Recent work also includes new front-end features such as dynamic object storage for descriptor data, back-end parser functions for better handling compound and descriptor data, and a work in-progress feature allowing for mass upload for experimental project datasets. Long term goals of the Materialsbase software are to provide for both a web application and an API for access, allowing researchers to collate descriptors and properties from heterogeneous descriptor calculations into the same schema, to visualize this data within the interface, and to provide support for composite materials, iterating over their component substructures using graph-based techniques and RDKIT substructure matching. Materialsbase is released under AGPLv3, and is written as a fullstack JavaScript application for NodeJS.

Please check out our github to watch the project as it evolves.