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

被引：5

作者：

Chen, Mingyang ^{[1
]}

Stott, Amanda C. ^{[1
]}

Li, Shenggang ^{[1
]}

Dixon, David A. ^{[1
]}

机构：

[1] Univ Alabama, Dept Chem, Tuscaloosa, AL 35487 USA

来源：

JOURNAL OF MOLECULAR GRAPHICS & MODELLING | 2012年 / 34卷

基金：

美国能源部;

关键词：

Computational chemistry; Database; Data mining; Massive data; Collaborative; ENERGIES;

D O I：

10.1016/j.jmgm.2011.12.004

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

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. (C) 2011 Elsevier Inc. All rights reserved.

引用

页码：67 / 75

页数：9

共 28 条

[1]

[Anonymous], Jmol: an open-source Java viewer for chemical structures in 3D

[2] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].