Now showing items 64-74 of 74

    • The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age 

      Adams, Sam; de Castro, Pablo; Echenique, Pablo; Estrada, Jorge; Hanwell, Marcus D; Murray-Rust, Peter; Sherwood, Paul et al. (2011-10-14)
      Abstract Computational Quantum Chemistry has developed into a powerful, efficient, reliable and increasingly routine tool for exploring the structure and properties of small to medium sized molecules. Many thousands of ...
    • The semantic architecture of the World-Wide Molecular Matrix (WWMM) 

      Murray-Rust, Peter; Adams, Sam E.; Downing, Jim; Townsend, Joe A.; Zhang, Yong (2011-10-14)
      Abstract The World-Wide Molecular Matrix (WWMM) is a ten year project to create a peer-to-peer (P2P) system for the publication and collection of chemical objects, including over 250, 000 molecules. It has now been ...
    • The Semantics of Chemical Markup Language (CML) for Computational Chemistry : CompChem 

      Phadungsukanan, Weerapong; Kraft, Markus; Townsend, Joe A; Murray-Rust, Peter (2012-08-07)
      AbstractThis paper introduces a subdomain chemistry format for storing computational chemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML) ...
    • The semantics of Chemical Markup Language (CML): dictionaries and conventions 

      Murray-Rust, Peter; Townsend, Joe A.; Adams, Sam E.; Phadungsukanan, Weerapong; Thomas, Jens (2011-10-14)
      Abstract The semantic architecture of CML consists of conventions, dictionaries and units. The conventions conform to a top-level specification and each convention can constrain compliant documents through machine-processing ...
    • Towards Lensfield: data management, processing and semantic publication for vernacular e-science 

      Downing, Jim; Day, Nick; Murray-Rust, Peter; Hawizy, Lezan; Adams, Nico (2009-12)
      Lensfield is a desktop and filesystem-based tool designed as a “personal data management assistant” for the scientist. It combines distributed version control (DVCS), software transaction memory (STM) and linked open data ...
    • The use of CML and CML in Computational Chemistry and Physics Programs 

      Wakelin, Jon; Garcia, A; Murray-Rust, Peter (2008-06-26)
      This work addresses problems associated with data exchange and data representation in the computational chemistry and physics communities. Recent computational developments, such as Condor and the Grid, have paved the ...
    • Virtual Launch of Chemical Markup Language 

      Murray-Rust, Peter (2004-11-25)
      <p>These are a set of HTML slides presented during the virtual launch of Chemical Markup Language in 1998-04. This was an exciting and novel event. It was sponsored by Chemweb Ltd. (then a division of MDL, managed by Bill ...
    • Visions of a Semantic Molecular Future 

      Murray-Rust, Peter (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-05)
      The event looks forward. Scholarship (universities, research, teaching, publishing) has been slow to take up the opportunities of this digital century. This is an opportunity to identify and build the future.
    • Visions of a Semantic Molecular Future 

      Murray-Rust, Peter; Brooks, Brian; Bolton, Charlotte (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-05)
      The event looks forward. Scholarship (universities, research, teaching, publishing) has been slow to take up the opportunities of this digital century. This is an opportunity to identify and build the future.
    • Why PNNL are supporting semantic science - Data at EMSL/PNNL 

      Murray-Rust, Peter; Shelton, William (Murray-Rust group, Dept. of Chemistry, University of Cambridge, 2012-01-12)
    • WWMM/CML Framework 

      Murray-Rust, Peter; Rzepa, Henry S; Blue Obelisk; Quixote Project; eMinerals Project (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-05)
      The World-Wide Molecular Matrix (2001-) is a design for capture and re-use of chemical information using Open semantic tools. There is no centre; scientists publish to the Matrix and re-use data from it. All data is Open. ...