iotbx.cif：一个全面的CIF工具箱。
iotbx.cif: a comprehensive CIF toolbox.
作者信息
Gildea Richard J, Bourhis Luc J, Dolomanov Oleg V, Grosse-Kunstleve Ralf W, Puschmann Horst, Adams Paul D, Howard Judith A K
出版信息
J Appl Crystallogr. 2011 Dec 1;44(Pt 6):1259-1263. doi: 10.1107/S0021889811041161. Epub 2011 Oct 29.
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.
摘要
iotbx.cif是一个用于开发利用CIF格式的应用程序的新软件模块。它提供了用于CIF的输入、输出和验证的综合工具，以及用于与高级cctbx [Grosse-Kunstleve、Sauter、Moriarty和Adams（2002年）。《应用晶体学杂志》35卷，126 - 136页]晶体学对象进行相互转换的工具。库的接口用Python编写，而解析则使用编译后的解析器来执行，将编译语言（C++）的性能与使用解释语言的优点结合起来。
相似文献
1
iotbx.cif: a comprehensive CIF toolbox.
J Appl Crystallogr. 2011 Dec 1;44(Pt 6):1259-1263. doi: 10.1107/S0021889811041161. Epub 2011 Oct 29.
2
: an error-correcting CIF parser for the Perl language.
J Appl Crystallogr. 2016 Feb 1;49(Pt 1):292-301. doi: 10.1107/S1600576715022396.
3
Predictive models composed by radiomic features extracted from multi-detector computed tomography images for predicting low- and high- grade clear cell renal cell carcinoma: A STARD-compliant article.
Medicine (Baltimore). 2019 Jan;98(2):e13957. doi: 10.1097/MD.0000000000013957.
4
PDBeCIF: an open-source mmCIF/CIF parsing and processing package.
BMC Bioinformatics. 2021 Jul 23;22(1):383. doi: 10.1186/s12859-021-04271-9.
5
Towards dynamically configured databases for CIFs: the new modulated structures open database at the Bilbao Crystallographic Server.
J Appl Crystallogr. 2024 Sep 17;57(Pt 5):1640-1649. doi: 10.1107/S1600576724007908. eCollection 2024 Oct 1.
6
A fast and efficient python library for interfacing with the Biological Magnetic Resonance Data Bank.
BMC Bioinformatics. 2017 Mar 17;18(1):175. doi: 10.1186/s12859-017-1580-5.
7
CIF: the computer language of crystallography.
Acta Crystallogr B. 2002 Jun;58(Pt 3 Pt 1):317-24. doi: 10.1107/s0108768102003464. Epub 2002 May 29.
8
GfaPy: a flexible and extensible software library for handling sequence graphs in Python.
Bioinformatics. 2017 Oct 1;33(19):3094-3095. doi: 10.1093/bioinformatics/btx398.
9
biojs-io-biom, a BioJS component for handling data in Biological Observation Matrix (BIOM) format.
F1000Res. 2016 Sep 20;5:2348. doi: 10.12688/f1000research.9618.2. eCollection 2016.
10
Validation of the Crystallography Open Database using the Crystallographic Information Framework.
J Appl Crystallogr. 2021 Feb 14;54(Pt 2):661-672. doi: 10.1107/S1600576720016532. eCollection 2021 Apr 1.
引用本文的文献
1
Unexpected Tellurohalogenation of Terminal N-Alkynyl (Alkenyl) Derivatives of 4-Functionalized Pyrazoles.
ChemistryOpen. 2025 Aug;14(8):e202400486. doi: 10.1002/open.202400486. Epub 2025 Jan 26.
2
Ligand modification for the tuning of activity and selectivity in the chemoselective transfer hydrogenation of α,β-unsaturated carbonyls using EtOH as a hydrogen source.
Dalton Trans. 2025 Sep 9;54(35):13155-13165. doi: 10.1039/d5dt01348h.
3
Powder diffraction data beyond the pattern: a practical review.
J Appl Crystallogr. 2025 Jul 22;58(Pt 4):1085-1105. doi: 10.1107/S1600576725004728. eCollection 2025 Aug 1.
4
Influence of pore-confined water on the thermal expansion of a zinc-based metal-organic framework.
J Mater Chem C Mater. 2025 Jul 16. doi: 10.1039/d5tc01746g.
5
A simple synthesis of group 2 anthracenides and their use as reducing agents for polypnictogen ligand complexes.
Chem Sci. 2025 Jul 24. doi: 10.1039/d5sc04242a.
6
Reversible and Irreversible Regioselective Alkyne Insertion into a Silyl-Substituted Stannylene.
Chemistry. 2025 Aug 13;31(45):e02103. doi: 10.1002/chem.202502103. Epub 2025 Jul 28.
7
Layer Sliding-Induced Fluorescence Changes in a Flexible Hydrogen-Bonded Organic Framework.
Chemistry. 2025 Aug 18;31(46):e02078. doi: 10.1002/chem.202502078. Epub 2025 Jul 25.
8
Turning the Tables: Ligand-Centered Hydride Shuttling in Organometallic BIP-Al Systems.
Inorg Chem. 2025 Aug 4;64(30):15760-15773. doi: 10.1021/acs.inorgchem.5c02587. Epub 2025 Jul 24.
9
Heavy-Atom Free Bodipy-Borafluorene Photosensitizer Decorated with Coumarin Antenna Selectively Staining Endoplasmic Reticulum for Application in PDT.
Chemistry. 2025 Aug 13;31(45):e01949. doi: 10.1002/chem.202501949. Epub 2025 Jul 23.
10
Reactions of acryl thioamides with iminoiodinanes as a one-step synthesis of -sulfonyl-2,3-dihydro-1,2-thiazoles.
Beilstein J Org Chem. 2025 Jul 10;21:1397-1403. doi: 10.3762/bjoc.21.104. eCollection 2025.
本文引用的文献
1
Crystallography Open Database - an open-access collection of crystal structures.
J Appl Crystallogr. 2009 Aug 1;42(Pt 4):726-729. doi: 10.1107/S0021889809016690. Epub 2009 May 30.
2
Cyclopentanone and cyclobutanone.
Acta Crystallogr C. 2011 Mar;67(Pt 3):o104-6. doi: 10.1107/S0108270111004069. Epub 2011 Feb 9.
3
Structure validation in chemical crystallography.
Acta Crystallogr D Biol Crystallogr. 2009 Feb;65(Pt 2):148-55. doi: 10.1107/S090744490804362X. Epub 2009 Jan 20.
4
A short history of SHELX.
Acta Crystallogr A. 2008 Jan;64(Pt 1):112-22. doi: 10.1107/S0108767307043930. Epub 2007 Dec 21.
5
REFMAC5 dictionary: organization of prior chemical knowledge and guidelines for its use.
Acta Crystallogr D Biol Crystallogr. 2004 Dec;60(Pt 12 Pt 1):2184-95. doi: 10.1107/S0907444904023510. Epub 2004 Nov 26.
6
CIF: the computer language of crystallography.
Acta Crystallogr B. 2002 Jun;58(Pt 3 Pt 1):317-24. doi: 10.1107/s0108768102003464. Epub 2002 May 29.
7
The crystal structure of human deoxyhaemoglobin at 1.74 A resolution.
J Mol Biol. 1984 May 15;175(2):159-74. doi: 10.1016/0022-2836(84)90472-8.
Zotero 插件