iotbx.cif: a comprehensive CIF toolbox

被引：58

作者：

Gildea, Richard J. ^{[1
,2
]}

Bourhis, Luc J. ^{[1
]}

Dolomanov, Oleg V. ^{[1
]}

Grosse-Kunstleve, Ralf W. ^{[2
]}

Puschmann, Horst ^{[1
]}

Adams, Paul D. ^{[2
]}

Howard, Judith A. K. ^{[1
]}

机构：

[1] Univ Durham, Dept Chem, Durham DH1 3LE, England

[2] Univ Calif Berkeley, Lawrence Berkeley Lab, Phys Biosci Div, Berkeley, CA 94720 USA

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2011年 / 44卷

基金：

英国工程与自然科学研究理事会;

关键词：

TOOLKIT; FILE;

D O I：

10.1107/S0021889811041161

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

iotbx.cif is a new software module for the development of applications that make use of the CIF format. Comprehensive tools are provided for input, output and validation of CIFs, as well as for interconversion with high-level cctbx [Grosse-Kunstleve, Sauter, Moriarty & Adams (2002). J. Appl. Cryst. 35, 126-136] crystallographic objects. The interface to the library is written in Python, whilst parsing is carried out using a compiled parser, combining the performance of a compiled language (C++) with the benefits of using an interpreted language.

引用

页码：1259 / 1263

页数：5

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