Construction of a robust, large-scale, collaborative database for raw data in computational chemistry: The Collaborative Chemistry Database Tool (CCDBT)

A robust metadata database called the Collaborative Chemistry Database Tool (CCDBT) for massive amounts of computational chemistry raw data has been designed and implemented. It performs data synchronization and simultaneously extracts the metadata. Computational chemistry data in various formats from different computing sources, software packages, and users can be parsed into uniform metadata for storage in a MySQL database. Parsing is performed by a parsing pyramid, including parsers written for different levels of data types and sets created by the parser loader after loading parser engines and configurations.

Graphical abstractFigure optionsDownload full-size imageDownload high-quality image (227 K)Download as PowerPoint slideHighlight► We developed a robust large-scale, collaborative database for raw data in computational chemistry. ► We tested the CCDBT demo for 2 years with a large amount of users and accounts. ► We have built a molecular electronic property meta-database using CCDBT including more than 150,000 metadata entries. ► We have developed a web-based GUI for data visualization and manipulation.