Now showing items 6-25 of 74

    • The Blue Obelisk Community 

      O'Boyle, Noel M; Murray-Rust, Peter (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-05)
      The Internet has brought together a group of chemists who are driven by wanting to do things better, but are frustrated with the Closed systems that chemists currently have to work with. they share a belief in the concepts ...
    • Capturing Chemistry in XML/CML 

      Townsend, Joseph A; Adams, Sam; Goodman, Jonathan M; Murray-Rust, Peter; Waudby, Chris A (2004-03)
      Chemical Markup Language (CML) is an XML-conformant Schema that describes molecules, spectra, reactions, and computational chemistry. It is capable of capturing the chemistry in a variety of current publications and is ...
    • Changing computational research. The challenges ahead. 

      Neylon, Cameron; Aerts, Jan; Brown, C. T.; Coles, Simon J.; Hatton, Les; Lemire, Daniel; Millman, K. J. et al. (2012-05-28)
      AbstractNo abstract - Editorial
    • Chem# - Semantically Enriched Linked Open Chemical Data 

      Adams, Sam; Murray-Rust, Peter; Brooks, Brian; Downing, Jim; Day, Nick (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-05)
      The problem: Vast quantities of chemical data (e.g. crystal structures, NMR spectra, experimental reports) are generated every day. The majority of this data is never published, and the data that is published is ...
    • ChemicalTagger: A tool for semantic text-mining in chemistry 

      Hawizy, Lezan; Jessop, David M; Adams, Nico; Murray-Rust, Peter (2011-05-16)
      AbstractBackgroundThe primary method for scientific communication is in the form of published scientific articles and theses which use natural language combined with domain-specific terminology. As such, they contain free ...
    • Chemistry in Bioinformatics 

      Murray-Rust, Peter; Mitchell, John B O; Rzepa, Henry S (2005-05-19)
      Chemical information is now seen as critical for most areas of life sciences. But unlike Bioinformatics, where data is Openly available and freely re−usable, most chemical information is closed and cannot be re−distributed ...
    • Chemistry in Bioinformatics 

      Murray-Rust, Peter; Mitchell, John B O; Rzepa, Henry S (2005-06-07)
      Abstract Chemical information is now seen as critical for most areas of life sciences. But unlike Bioinformatics, where data is openly available and freely re-usable, most chemical information is closed and cannot be ...
    • CML: Evolution and Design 

      Murray-Rust, Peter; Rzepa, Henry S (2011-10-14)
      Abstract A retrospective view of the design and evolution of Chemical Markup Language (CML) is presented by its original authors.
    • CML: Evolution and Design 

      Murray-Rust, Peter; Rzepa, Henry S (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-04)
      A retrospective view of the design and evolution of Chemical Markup Language (CML) is presented by its original authors.
    • CML: where Open Source and Open Data meet 

      Murray-Rust, Peter (2004-10-15)
      We argue that OpenSource and OpenData are critical for innovation and interoperability in chemistry. The problems of existing closed systems are examined and alternatives using Open models are explored
    • CMLisation of NWChem and development strategy for FoXification and dictionaries 

      Murray-Rust, Peter; de Jong, Bert (Murray-Rust group, Dept. of Chemistry, University of Cambridge, 2012-01-12)
    • CMLLite: a design philosophy for CML 

      Townsend, Joe A.; Murray-Rust, Peter (2011-10-14)
      Abstract CMLLite is a collection of definitions and processes which provide strong and flexible validation for a document in Chemical Markup Language (CML). It consists of an updated CML schema (schema3), conventions ...
    • CMLLite: a design philosophy for CML 

      Townsend, Joseph A; Murray-Rust, Peter (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-04)
      CMLLite is a collection of definitions and processes which provide strong and flexible validation for a document in Chemical Markup Language (CML). It consists of an updated CML schema (schema3), conventions specifying ...
    • CMLSnap: Animated Reaction Mechanisms 

      Holliday, Gemma L; Mitchell, John B O; Murray-Rust, Peter (2004-10-09)
      Reactions with many steps can be represented by a single XML-based table of the atoms, bonds and electrons. For each step the complete Chemical Markup Language1 representation of all components is given. These snapshots ...
    • Communication and re-use of chemical information in bioscience 

      Murray-Rust, Peter; Mitchell, John B O; Rzepa, Henry S (2005-05-19)
      The current methods of publishing chemical information in bioscience articles are analysed. Using 3 papers as use-cases, it is shown that conventional methods using human procedures, including cut-and-paste are time-consuming ...
    • Computational Chemistry Robots 

      Townsend, Joseph A; Murray-Rust, Peter; Tyrrell, Simon M; Zhang, Yong (2005-09)
      Millions of compounds are now Openly available (e.g. PubChem) and we describe the automatic computation of their geometries and properties. Using completely automatic procedures, based on modular components and workflow ...
    • CrystalEye - From Desktop to Data Repository 

      Downing, O J; Day, Nicholas E; Murray-Rust, Peter (2008-04-11)
      CrystalEye is a public data system consisting of processed open crystallographic data. It's development and evolution has some lessons for the development of other data repositories.
    • Discussion 1: Richard Poynder 

      Poynder, Richard; Murray-Rust, Peter; Hatcher, Jordan; Pollock, Rufus; Sicilia, Alberto (2010-08-24)
      Richard is a freelance journalist who writes about information technology, telecommunications and intellectual property. He has particular interests in Open Access, e-Science, e-Research, copyright, patents, the Open ...
    • Discussion 2: David Dobbs 

      Dobbs, David; Murray-Rust, Peter; Hatcher, Jordan; Pollock, Rufus (2010-09-09)
      David Dobbs writes on science, medicine and culture. He has contributed to a diversity of publications, including Scientific American, Slate magazine, Wired, Audubon, Atlantic Monthly, and the New York Times magazine. ...
    • Discussion 3: Richard Grant 

      Grant, Richard; Murray-Rust, Peter (2010-09-13)
      Richard Grant is a scientist and author of the blog "Confessions of a (former) Lab Rat". He is Associate Editor and contributor to TheScientist/Faculty_of_1000. Richard is a scientist with interests inscientific publishing, ...