The Chemistry Development Kit (CDK): An open-source Java library for chemo- and bioinformatics

Christoph Steinbeck; YQ Han; S Kuhn; O Horlacher; E Luttmann; E Willighagen

doi:10.1021/ci025584y

The Chemistry Development Kit (CDK): An open-source Java library for chemo- and bioinformatics

Christoph Steinbeck^*, YQ Han, S Kuhn, O Horlacher, E Luttmann, E Willighagen

^*Corresponding author for this work

Research output: Contribution to journal › Article › Academic › peer-review

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Abstract

The Chemistry Development Kit (CDK) is a freely available open-source Java library for Structural Chemo- and Bioinformatics. Its architecture and capabilities as well as the development as an open-source project by a team of international collaborators from academic and industrial institutions is described. The CDK provides methods for many 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. Application scenarios as well as access information for interested users and potential contributors are given.

Original language	English
Pages (from-to)	493-500
Number of pages	8
Journal	Journal of Chemical Information and Computer Sciences
Volume	43
Issue number	2
DOIs	https://doi.org/10.1021/ci025584y
Publication status	Published - 2003
Externally published	Yes
Event	6th International Conference on Chemical Structures - Noordwijkerhout, Netherlands Duration: 1 Jun 2002 → …

Keywords

CHEMICAL INFORMATION
RING PERCEPTION
WEB
GENERATION
ALGORITHM
SEARCH
MARKUP
SYSTEM
SMILES
XML

Access to Document

10.1021/ci025584y

Cite this

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title = "The Chemistry Development Kit (CDK): An open-source Java library for chemo- and bioinformatics",

abstract = "The Chemistry Development Kit (CDK) is a freely available open-source Java library for Structural Chemo- and Bioinformatics. Its architecture and capabilities as well as the development as an open-source project by a team of international collaborators from academic and industrial institutions is described. The CDK provides methods for many 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. Application scenarios as well as access information for interested users and potential contributors are given.",

keywords = "CHEMICAL INFORMATION, RING PERCEPTION, WEB, GENERATION, ALGORITHM, SEARCH, MARKUP, SYSTEM, SMILES, XML",

author = "Christoph Steinbeck and YQ Han and S Kuhn and O Horlacher and E Luttmann and E Willighagen",

year = "2003",

doi = "10.1021/ci025584y",

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volume = "43",

pages = "493--500",

journal = "Journal of Chemical Information and Computer Sciences",

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publisher = "American Chemical Society",

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note = "6th International Conference on Chemical Structures ; Conference date: 01-06-2002",

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AU - Steinbeck, Christoph

AU - Han, YQ

AU - Kuhn, S

AU - Horlacher, O

AU - Luttmann, E

AU - Willighagen, E

PY - 2003

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AB - The Chemistry Development Kit (CDK) is a freely available open-source Java library for Structural Chemo- and Bioinformatics. Its architecture and capabilities as well as the development as an open-source project by a team of international collaborators from academic and industrial institutions is described. The CDK provides methods for many 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. Application scenarios as well as access information for interested users and potential contributors are given.

KW - CHEMICAL INFORMATION

KW - RING PERCEPTION

KW - WEB

KW - GENERATION

KW - ALGORITHM

KW - SEARCH

KW - MARKUP

KW - SYSTEM

KW - SMILES

KW - XML

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JF - Journal of Chemical Information and Computer Sciences

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