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Recent Developments of 夢之網科技the Chemistry Development Kit (

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 Recent Developments of 夢之網科技the Chemistry Development Kit (CDK)

Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics

Author(s): , , , , , . Cologne University BioinformaticsCenter (CUBIC), Germany., Germany

Affiliation:

Journal Name: Current Pharmaceutical Design

Volume 12 , Issue 17 , 2006

DOI : 10.2174/138161206777585274

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 Recent Developments of 夢之網科技the Chemistry Development Kit (CDK)


Abstract:

The Chemistry Development Kit (CDK) provides methods for common tasks in molecular informatics, including 2D and 3D rendering of chemical structures, I/O routines, SMILES parsing and generation, ring searches, isomorphism checking, structure diagram generation, etc. Implemented in Java, it is used both for server-side computational services, possibly equipped with a web interface, as well as for applications and client-side applets. This article introduces the CDKs new QSAR capabilities and the recently introduced interface to statistical software.

Keywords: descriptor, R character vector, LinearRegressionModel classes, 3D modelling, MOL files, NCI databank

Current Pharmaceutical Design

Title: Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics

VOLUME: 12 ISSUE: 17

Author(s):Christoph Steinbeck, Christian Hoppe, Stefan Kuhn, Matteo Floris, Rajarshi Guha and Egon L. Willighagen

Affiliation:Cologne University BioinformaticsCenter (CUBIC), Germany.

Keywords:descriptor, R character vector, LinearRegressionModel classes, 3D modelling, MOL files, NCI databank

Abstract: The Chemistry Development Kit (CDK) provides methods for common tasks in molecular informatics, including 2D and 3D rendering of chemical structures, I/O routines, SMILES parsing and generation, ring searches, isomorphism checking, structure diagram generation, etc. Implemented in Java, it is used both for server-side computational services, possibly equipped with a web interface, as well as for applications and client-side applets. This article introduces the CDKs new QSAR capabilities and the recently introduced interface to statistical software.

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Christoph Steinbeck, Christian Hoppe, Stefan Kuhn, Matteo Floris, Rajarshi Guha and Egon L. Willighagen, “ Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics”, Current Pharmaceutical Design (2006) 12: 2111. https://doi.org/10.2174/138161206777585274

DOI
https://doi.org/10.2174/138161206777585274
  Print ISSN
1381-6128
 
Publisher Name
Bentham Science Publisher
  Online ISSN
1873-4286
 


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VOLUME: 12
ISSUE: 17
Year: 2006
Page: [2111 - 2120]
Pages: 10
DOI: 10.2174/138161206777585274
Price: $58

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PDF: 29

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