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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:
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
Descripción
Sumario: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.