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|a 10.1107/S160057672100755X
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|a eng
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|a Greisman, Jack B
|e verfasserin
|4 aut
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|a reciprocalspaceship
|b a Python library for crystallographic data analysis
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|c 2021
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|a Text
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Revised 29.05.2024
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|a published: Electronic-eCollection
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|a Citation Status PubMed-not-MEDLINE
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|a © Jack B. Greisman et al. 2021.
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|a Crystallography uses the diffraction of X-rays, electrons or neutrons by crystals to provide invaluable data on the atomic structure of matter, from single atoms to ribosomes. Much of crystallography's success is due to the software packages developed to enable automated processing of diffraction data. However, the analysis of unconventional diffraction experiments can still pose significant challenges - many existing programs are closed source, sparsely documented, or challenging to integrate with modern libraries for scientific computing and machine learning. Described here is reciprocalspaceship, a Python library for exploring reciprocal space. It provides a tabular representation for reflection data from diffraction experiments that extends the widely used pandas library with built-in methods for handling space groups, unit cells and symmetry-based operations. As is illustrated, this library facilitates new modes of exploratory data analysis while supporting the prototyping, development and release of new methods
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|a Journal Article
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|a Python
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|a X-ray crystallography
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|a data analysis
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1 |
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|a Dalton, Kevin M
|e verfasserin
|4 aut
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1 |
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|a Hekstra, Doeke R
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of applied crystallography
|d 1998
|g 54(2021), Pt 5 vom: 01. Okt., Seite 1521-1529
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