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The Blue Obelisk—Interoperability in Chemical Informatics
- R. Guha, M. T. Howard, +5 authors Egon Willighagen
- Computer Science, Medicine
- J. Chem. Inf. Model.
- 22 February 2006
The Blue Obelisk Movement 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. Expand
Chemical Markup, XML and the World-Wide Web. 2. Information Objects and the CMLDOM
It is shown how a document object model (DOM) for chemistry can be constructed using as its basis Chemical Markup Language (CML). Expand
Chemical Markup, XML, and the Worldwide Web. 1. Basic Principles
Chemical markup language (CML) is an application of XML, the extensible markup language, developed for containing chemical information components within documents and provides a base functionality for atomic, molecular, and crystallographic information. Expand
Development of chemical markup language (CML) as a system for handling complex chemical content
We report the first fully operational system for managing complex chemical content entirely in interoperating XML-based markup languages. This involves the application of version 1.0 of chemical… Expand
Enhancement of the chemical semantic web through the use of InChI identifiers.
- S. Coles, N. Day, P. Murray-Rust, H. Rzepa, Yong Zhang
- Chemistry, Medicine
- Organic & biomolecular chemistry
- 12 May 2005
Molecules, as defined by connectivity specified via the International Chemical Identifier (InChI), are precisely indexed by major web search engines so that Internet tools can be transparently used… Expand
Chemical Markup, XML, and the World Wide Web. 6. CMLReact, an XML Vocabulary for Chemical Reactions
A set of components (CMLReact) for managing chemical and biochemical reactions has been added to CML, and new syntax and semantics in CML are reported and illustrated with 10 examples. Expand
Chemical Markup, XML, and the World Wide Web. 4. CML Schema
A revision to Chemical Markup Language is presented as a XML Schema compliant form, modularized into nonchemical and chemical components, which allows much greater control over datatyping, document validation, and structure. Expand
Experimental and Computational Investigation of the Mechanism of Carbon Dioxide/Cyclohexene Oxide Copolymerization Using a Dizinc Catalyst
- A. Buchard, Fabian Jutz, Michael R Kember, A. White, H. Rzepa, Charlotte K. Williams
- 17 August 2012
A detailed study of the mechanism by which a dizinc catalyst copolymerizes cyclohexene oxide and carbon dioxide is presented. The catalyst, previously published by Williams et al. (Angew. Chem. Int.… Expand
Correlation of metal spin state with catalytic reactivity: polymerizations mediated by alpha-diimine-iron complexes.
A study in mauve: unveiling Perkin's dye in historic samples.
- M. Sousa, M. Melo, A. J. Parola, P. Morris, H. Rzepa, J. S. D. de Melo
- Chemistry, Medicine
- 26 September 2008
The analysis of different historic mauve samples--mauve salts and dyed textiles--was undertaken to establish the exact nature of the iconic dye produced by W. H. Perkin in the nineteenth century, and Perkin's original recipe could be identified in three textile samples. Expand