Recent developments of the Chemistry Development Kit (CDK) - An open-source Java library for chemo- and bioinformatics

Christoph Steinbeck; C Hoppe; S Kuhn; M Floris; Rajarshi Guha; EL Willighagen

doi:10.2174/138161206777585274

Recent developments of the Chemistry Development Kit (CDK) - An open-source Java library for chemo- and bioinformatics

Christoph Steinbeck^*
, C Hoppe
, S Kuhn
, M Floris
, Rajarshi Guha
, EL Willighagen

^*Corresponding author for this work

Research output: Contribution to journal › (Systematic) Review article › peer-review

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 CDK's new QSAR capabilities and the recently introduced interface to statistical software.

Original language	English
Pages (from-to)	2111-2120
Number of pages	10
Journal	Current Pharmaceutical Design
Volume	12
Issue number	17
DOIs	https://doi.org/10.2174/138161206777585274
Publication status	Published - 2006
Externally published	Yes

Keywords

ASSISTED STRUCTURE ELUCIDATION
WORLD-WIDE-WEB
CHEMICAL MARKUP
MOLECULAR GRAPHS
SHAPE INDEX
PREDICTION
XML
CLASSIFICATION
IDENTIFICATION
DESCRIPTORS

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Cite this

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title = "Recent developments of the Chemistry Development Kit (CDK) - An open-source Java library for chemo- and bioinformatics",

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 CDK's new QSAR capabilities and the recently introduced interface to statistical software.",

keywords = "ASSISTED STRUCTURE ELUCIDATION, WORLD-WIDE-WEB, CHEMICAL MARKUP, MOLECULAR GRAPHS, SHAPE INDEX, PREDICTION, XML, CLASSIFICATION, IDENTIFICATION, DESCRIPTORS",

author = "Christoph Steinbeck and C Hoppe and S Kuhn and M Floris and Rajarshi Guha and EL Willighagen",

year = "2006",

doi = "10.2174/138161206777585274",

language = "English",

volume = "12",

pages = "2111--2120",

journal = "Current Pharmaceutical Design",

issn = "1381-6128",

publisher = "Bentham Science Publishers",

number = "17",

}

TY - JOUR

T1 - Recent developments of the Chemistry Development Kit (CDK) - An open-source Java library for chemo- and bioinformatics

AU - Steinbeck, Christoph

AU - Hoppe, C

AU - Kuhn, S

AU - Floris, M

AU - Guha, Rajarshi

AU - Willighagen, EL

PY - 2006

Y1 - 2006

N2 - 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 CDK's new QSAR capabilities and the recently introduced interface to statistical software.

AB - 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 CDK's new QSAR capabilities and the recently introduced interface to statistical software.

KW - ASSISTED STRUCTURE ELUCIDATION

KW - WORLD-WIDE-WEB

KW - CHEMICAL MARKUP

KW - MOLECULAR GRAPHS

KW - SHAPE INDEX

KW - PREDICTION

KW - XML

KW - CLASSIFICATION

KW - IDENTIFICATION

KW - DESCRIPTORS

U2 - 10.2174/138161206777585274

DO - 10.2174/138161206777585274

M3 - (Systematic) Review article

C2 - 16796559

SN - 1381-6128

VL - 12

SP - 2111

EP - 2120

JO - Current Pharmaceutical Design

JF - Current Pharmaceutical Design

IS - 17

ER -

Recent developments of the Chemistry Development Kit (CDK) - An open-source Java library for chemo- and bioinformatics

Abstract

Keywords

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