What has scripting ever done for us? The CSD Python application programming interface (API)

Since its first release in 2016, the Cambridge Structural Database Python application programming interface (CSD Python API) has seen steady uptake within the community that the Cambridge Crystallographic Data Centre serves. This article reviews the history of scripting interfaces, demonstrating the...

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Bibliographic Details
Published in:Journal of applied crystallography 2024-08, Vol.57 (4), p.1235-1250
Main Authors: Sykes, Richard A., Johnson, Natalie T., Kingsbury, Christopher J., Harter, Jürgen, Maloney, Andrew G. P., Sugden, Isaac J., Ward, Suzanna C., Bruno, Ian J., Adcock, Stewart A., Wood, Peter A., McCabe, Patrick, Moldovan, Alexandru A., Atkinson, Francis, Giangreco, Ilenia, Cole, Jason C.
Format: Article
Language:English
Subjects:
Application programming interface
application programming interfaces
Cambridge Structural Database
Crystallography
CSD Python API
drug development
drug discovery
materials discovery
software
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Summary:Since its first release in 2016, the Cambridge Structural Database Python application programming interface (CSD Python API) has seen steady uptake within the community that the Cambridge Crystallographic Data Centre serves. This article reviews the history of scripting interfaces, demonstrating the need, and then briefly outlines the technical structure of the API. It describes the reach of the CSD Python API, provides a selected review of its impact and gives some illustrative examples of what scientists can do with it. The article concludes with speculation as to how such endeavours will evolve over the next decade. An illustration is given of the use of the Cambridge Structural Database (CSD) Python API in the community with some example cases.
ISSN:1600-5767
0021-8898
1600-5767
DOI:10.1107/S1600576724005934