实现动态配置的 CIF 数据库:毕尔巴鄂晶体学服务器的新调制结构开放数据库。

IF 6.1 3区 材料科学 Q1 Biochemistry, Genetics and Molecular Biology Journal of Applied Crystallography Pub Date : 2024-09-17 eCollection Date: 2024-10-01 DOI:10.1107/S1600576724007908
J Gabirondo-López, I Gabirondo-López, E S Tasci, G Madariaga
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引用次数: 0

摘要

本文介绍了一个基于网络的框架,在给定一套 CIF 词典和一组 CIF 的情况下,无需深入的编程知识即可建立一个数据库。该框架由两个主要部分组成:一个是以有序方式显示 CIF 所含信息的公共网站,另一个是定义如何存储、处理和最终显示这些信息的受限管理网站。因此,网络应用程序允许用户轻松探索、过滤和访问数据,下载原始 CIF,并通过 JSmol 将结构可视化。调制结构开放式数据库 B-IncStrDB 是国际晶体学联盟的官方资料库,可通过毕尔巴鄂晶体学服务器获取。
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Towards dynamically configured databases for CIFs: the new modulated structures open database at the Bilbao Crystallographic Server.

This article presents a web-based framework to build a database without in-depth programming knowledge given a set of CIF dictionaries and a collection of CIFs. The framework consists of two main elements: the public site that displays the information contained in the CIFs in an ordered manner, and the restricted administrative site which defines how that information is stored, processed and, eventually, displayed. Thus, the web application allows users to easily explore, filter and access the data, download the original CIFs, and visualize the structures via JSmol. The modulated structures open database B-IncStrDB, the official International Union of Crystallography repository for this type of material and available through the Bilbao Crystallographic Server, has been re-implemented following the proposed framework.

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来源期刊
CiteScore
10.00
自引率
3.30%
发文量
178
审稿时长
4.7 months
期刊介绍: Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.
期刊最新文献
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