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.
Department of Chemistry, The University of Alabama, Shelby Hall, Box 870336, Tuscaloosa, AL 35487-0336, USA.
Mingyang
M
Chen
Amanda C
AC
Stott
Shenggang
S
Li
David A
DA
Dixon
D002621:Chemistry; D057225:Data Mining; D016208:Databases, Factual; D001330:Electronic Data Processing; D008956:Models, Chemical; D014584:User-Computer Interface