<i>iotbx.cif</i>: a comprehensive CIF toolbox

2011649 citationsJournal Articlehybrid Open Access

Authors

Richard J. Gildea · Durham University

Luc J. Bourhis · Durham University

Oleg V. Dolomanov · Durham University

Ralf W. Grosse‐Kunstleve · Lawrence Berkeley National Laboratory

Horst Puschmann · Durham University

Paul D. Adams · Lawrence Berkeley National Laboratory

Judith A. K. Howard

Abstract

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.

Topics & Keywords

Hydrocarbon exploration and reservoir analysis

Publication Details

Published in: Journal of Applied Crystallography

Volume 44, Issue 6, pp. 1259-1263

DOI: 10.1107/s0021889811041161

Field-Weighted Citation Impact: 22.12

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<i>iotbx.cif</i>: a comprehensive CIF toolbox

Authors

Abstract

Topics & Keywords

Publication Details