Blue Obelisk - Interoperability in chemical informatics

Rajarshi Guha; MT Howard; GR Hutchison; P Murray-Rust; H Rzepa; Christoph Steinbeck; J Wegner; EL Willighagen

doi:10.1021/ci050400b

Blue Obelisk - Interoperability in chemical informatics

Rajarshi Guha
, MT Howard
, GR Hutchison
, P Murray-Rust
, H Rzepa
, Christoph Steinbeck^*
, J Wegner
, EL Willighagen

^*Corresponding author for this work

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

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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.

Original language	English
Pages (from-to)	991-998
Number of pages	8
Journal	Journal of Chemical Information and Modeling
Volume	46
Issue number	3
DOIs	https://doi.org/10.1021/ci050400b
Publication status	Published - May 2006

Keywords

DER-WAALS RADII
VAN
ELEMENTS
MARKUP
WEB
XML

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Full TextFinal published version, 460 KBLicence: Taverne

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AU - Guha, Rajarshi

AU - Howard, MT

AU - Hutchison, GR

AU - Murray-Rust, P

AU - Rzepa, H

AU - Steinbeck, Christoph

AU - Wegner, J

AU - Willighagen, EL

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KW - VAN

KW - ELEMENTS

KW - MARKUP

KW - WEB

KW - XML

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Blue Obelisk - Interoperability in chemical informatics

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Keywords

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