<i>iotbx.cif</i>: a comprehensive CIF toolbox
Richard J. Gildea(Lawrence Berkeley National Laboratory), 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(Durham University)
Cited by 649Open Access
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.
Related Papers
<i>OLEX2</i>: a complete structure solution, refinement and analysis program
Oleg V. Dolomanov, Luc J. Bourhis, Richard J. Gildea et al.|Journal of Applied Crystallography|2009|31.3k
International Tables for Crystallography
|International Tables for Crystallography|2013|3.8k