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Article

The Blue ObeliskInteroperability in Chemical Informatics

Rajarshi Guha,^† Michael T. Howard,^‡ Geoffrey R. Hutchison,^§ Peter Murray-Rust, Henry Rzepa, Christoph Steinbeck,*^# Jörg Wegner, and Egon L. Willighagen

Pennsylvania State University, University Park, Pennsylvania 16804-3000, Jmol Project, U. S. A., Cornell University, Ithaca, New York 14853, Cambridge University, Cambridge CB2 1TN, Great Britain, Imperial College, London SW7 2AZ, Great Britain, Cologne University Bioinformatics Center (CUBIC), Zlpicher Str. 47, D-50674 Kln, Germany, University of Tbingen, Tbingen, Germany, and Jmol project, The Netherlands

J. Chem. Inf. Model., 2006, 46 (3), pp 991–998

DOI: 10.1021/ci050400b

Publication Date (Web): February 22, 2006

†

Pennsylvania State University.

‡

Jmol project, http://www.jmol.org.

Cornell University.

Cambridge University.

Imperial College.

Corresponding author phone: +49 (0)221 470-7426; fax: +49 (0) 221 470-7786; e-mail: c.steinbeck@uni-koeln.de.

Cologne University Bioinformatics Center.

University of Tübingen.

Jmol project, http://www.jmol.org.

Abstract

The Blue Obelisk Movement (http://www.blueobelisk.org/) is the name used by a diverse Internet group promoting reusable chemistry via open source software development, consistent and complimentary chemoinformatics research, open data, and open standards. We outline recent examples of cooperation in the Blue Obelisk group: a shared dictionary of algorithms and implementations in chemoinformatics algorithms drawing from our various software projects; a shared repository of chemoinformatics data including elemental properties, atomic radii, isotopes, atom typing rules, and so forth; and Web services for the platform-independent use of chemoinformatics programs.

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Published In Issue May 22, 2006
Received September 12, 2005

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Article

The Blue ObeliskInteroperability in Chemical Informatics

Abstract

Tools

SciFinder Links

History

Recommend & Share

Related Content

Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs

Chemoinformatic Analysis of Combinatorial Libraries, Drugs, Natural Products, and Molecular Libraries Small Molecule Repository

Assessing How Well a Modeling Protocol Captures a Structure−Activity Landscape

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