The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo-and Bioinformatics

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 des...

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Detalles Bibliográficos
Autores principales: Steinbeck, Christoph, Han, Yongquan, Kuhn, Stefan, Horlacher, Oliver, Luttmann, Edgar, Willighagen, Egon
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2003
Materias:
Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4901983/
https://www.ncbi.nlm.nih.gov/pubmed/12653513
http://dx.doi.org/10.1021/ci025584y
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author Steinbeck, Christoph
Han, Yongquan
Kuhn, Stefan
Horlacher, Oliver
Luttmann, Edgar
Willighagen, Egon
author_facet Steinbeck, Christoph
Han, Yongquan
Kuhn, Stefan
Horlacher, Oliver
Luttmann, Edgar
Willighagen, Egon
author_sort Steinbeck, Christoph
collection PubMed
description 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.
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spelling pubmed-49019832016-06-16 The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo-and Bioinformatics Steinbeck, Christoph Han, Yongquan Kuhn, Stefan Horlacher, Oliver Luttmann, Edgar Willighagen, Egon J Chem Inf Comput Sci Articles 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. American Chemical Society 2003-03 /pmc/articles/PMC4901983/ /pubmed/12653513 http://dx.doi.org/10.1021/ci025584y Text en © 2003 American Chemical Society This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
spellingShingle Articles
Steinbeck, Christoph
Han, Yongquan
Kuhn, Stefan
Horlacher, Oliver
Luttmann, Edgar
Willighagen, Egon
The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo-and Bioinformatics
title The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo-and Bioinformatics
title_full The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo-and Bioinformatics
title_fullStr The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo-and Bioinformatics
title_full_unstemmed The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo-and Bioinformatics
title_short The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo-and Bioinformatics
title_sort chemistry development kit (cdk): an open-source java library for chemo-and bioinformatics
topic Articles
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4901983/
https://www.ncbi.nlm.nih.gov/pubmed/12653513
http://dx.doi.org/10.1021/ci025584y
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