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

Journal of Applied Crystallography - Tập 44 Số 6 - Trang 1259-1263 - 2011
Richard J. Gildea1,2, Luc J. Bourhis1, Oleg V. Dolomanov1, Ralf W. Grosse‐Kunstleve2, Horst Puschmann1, Paul D. Adams2, Judith A. K. Howard1
1Durham University, Department of Chemistry, Durham, DH1 3LE, UK
2Lawrence Berkeley National Laboratory, Physical Biosciences Division, MS 64R0121, CA 94720, USA

Tóm tắt

iotbx.cifis 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-levelcctbx[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.

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