Curr Pharm Des. 2006;12(17):2111-20.

Recent developments of the chemistry development kit (CDK) - an open-source java library for chemo- and bioinformatics.

Steinbeck C, Hoppe C, Kuhn S, Floris M, Guha R, Willighagen EL.

Source

Cologne University Bioinformatics Center (CUBIC), Germany. c.steinbeck@uni-koeln.de

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.

PMID:: 16796559; [PubMed - indexed for MEDLINE]

Publication Types, MeSH Terms, Substances

Publication Types

MeSH Terms

Substances

LinkOut - more resources

Full Text Sources

Other Literature Sources

Supplemental Content

Icon for Bentham Science Publishers Ltd.

Save items

Related citations in PubMed

The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics. [J Chem Inf Comput Sci. 2003]
The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics.
Steinbeck C, Han Y, Kuhn S, Horlacher O, Luttmann E, Willighagen E. J Chem Inf Comput Sci. 2003 Mar-Apr; 43(2):493-500.
The Molecular Biology Toolkit (MBT): a modular platform for developing molecular visualization applications. [BMC Bioinformatics. 2005]
The Molecular Biology Toolkit (MBT): a modular platform for developing molecular visualization applications.
Moreland JL, Gramada A, Buzko OV, Zhang Q, Bourne PE. BMC Bioinformatics. 2005 Feb 6; 6:21. Epub 2005 Feb 6.
The design of Jemboss: a graphical user interface to EMBOSS. [Bioinformatics. 2003]
The design of Jemboss: a graphical user interface to EMBOSS.
Carver T, Bleasby A. Bioinformatics. 2003 Sep 22; 19(14):1837-43.
Review Protein structure databases with new web services for structural biology and biomedical research. [Brief Bioinform. 2008]
Review Protein structure databases with new web services for structural biology and biomedical research.
Standley DM, Kinjo AR, Kinoshita K, Nakamura H. Brief Bioinform. 2008 Jul; 9(4):276-85. Epub 2008 Apr 22.
Review A library of efficient bioinformatics algorithms. [Appl Bioinformatics. 2003]
Review A library of efficient bioinformatics algorithms.
Della Vedova G, Dondi R. Appl Bioinformatics. 2003; 2(2):117-21.

See reviews... See all...

Cited by 57 PubMed Central articles

Characterization of drug-induced transcriptional modules: towards drug repositioning and functional understanding. [Mol Syst Biol. 2013]
Characterization of drug-induced transcriptional modules: towards drug repositioning and functional understanding.
Iskar M, Zeller G, Blattmann P, Campillos M, Kuhn M, Kaminska KH, Runz H, Gavin AC, Pepperkok R, van Noort V, et al. Mol Syst Biol. 2013 Apr 30; 9:662.
Drug target predictions based on heterogeneous graph inference. [Pac Symp Biocomput. 2013]
Drug target predictions based on heterogeneous graph inference.
Wang W, Yang S, Li J. Pac Symp Biocomput. 2013; :53-64.
Mining collections of compounds with Screening Assistant 2. [J Cheminform. 2012]
Mining collections of compounds with Screening Assistant 2.
Guilloux VL, Arrault A, Colliandre L, Bourg S, Vayer P, Morin-Allory L. J Cheminform. 2012 Aug 31; 4(1):20. Epub 2012 Aug 31.

See all...

Related information

Related Citations
Calculated set of PubMed citations closely related to the selected article(s) retrieved using a word weight algorithm. Related articles are displayed in ranked order from most to least relevant, with the “linked from” citation displayed first.
Substance (MeSH Keyword)
PubChem chemical substance (submitted) records that are classified under the same Medical Subject Headings (MeSH) controlled vocabulary as the current articles.
Cited in PMC
Full-text articles in the PubMed Central Database that cite the current articles.

Recent activity

Clear Turn Off Turn On

Recent developments of the chemistry development kit (CDK) - an open-source java...
Recent developments of the chemistry development kit (CDK) - an open-source java library for chemo- and bioinformatics.
Curr Pharm Des. 2006 ;12(17):2111-20.

PubMed

Your browsing activity is empty.

Activity recording is turned off.

Turn recording back on

PubMed

Result Filters

Display Settings:

Send to: