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

被引：0

作者：

Sykes, Richard A. ^{[1
]}

Johnson, Natalie T. ^{[1
]}

Kingsbury, Christopher J. ^{[1
]}

Harter, Jurgen ^{[1
]}

Maloney, Andrew G. P. ^{[1
]}

Sugden, Isaac J. ^{[1
]}

Ward, Suzanna C. ^{[1
]}

Bruno, Ian J. ^{[1
]}

Adcock, Stewart A. ^{[1
]}

Wood, Peter A. ^{[1
]}

McCabe, Patrick ^{[1
]}

Moldovan, Alexandru A. ^{[1
]}

Atkinson, Francis ^{[1
,2
]}

Giangreco, Ilenia ^{[1
,2
]}

Cole, Jason C. ^{[1
]}

机构：

[1] Cambridge Crystallog Data Ctr, 12 Union Rd, Cambridge CB2 1EZ, England

[2] Exscientia plc, Schrodinger Bldg,Oxford Sci Pk, Oxford OX4 4GE, England

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2024年 / 57卷

关键词：

software; drug discovery; drug development; materials discovery; application programming interfaces; Cambridge Structural Database; CSD [!text type='Python']Python[!/text] API; CAMBRIDGE STRUCTURAL DATABASE; MACHINE LEARNING-MODELS; CRYSTAL-STRUCTURES; LIGAND; INFORMATION; VALIDATION; CLASSIFICATION; OPTIMIZATION; ALGORITHM; MOLECULES;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：1235 / 1250

页数：16

共 34 条

[1] What has scripting ever done for us? The CSD Python']Python application programming interface (API)
Sykes, Richard A.
Johnson, Natalie T.
Kingsbury, Christopher J.
Harter, Jurgen
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.
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2024, 57 (04): : 1235 - 1250
[2] What has scripting ever done for us? The CSD Python application programming interface (API)
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.
Journal of Applied Crystallography, 2024, 57 (Pt 4) : 1235 - 1250
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