Now showing items 52-71 of 74

    • The Quixote Project 

      Adams, Sam; Beke, Tamas; Echenique, Pablo; Estrada, Jorge; Hanwell, Marcus D; Murray-Rust, Peter; Thomas, Jens et al. (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-05)
      The Quixote Project is an Open Source, Open Data, international collaboration to develop the infrastructure to organise, share and query computational chemistry data; no centralised structure, internet-based and run entirely ...
    • 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. (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-04)
      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 calculations ...
    • Representation and use of Chemistry in the Global Electronic Age 

      Murray-Rust, Peter; Rzepa, Henry S; Tyrrell, Simon M; Zhang, Yong (2004-09-30)
      We present an overview of the current state of public semantic chemistry and propose new approaches at a strategic and a detailed level. We show by example how a model for a chemical semantic web can be constructed using ...
    • Reproducible Physical Science and the Declaratron 

      Murray-Rust, Peter; Murray-Rust, David (Murray-Rust; Unilever Centre for Molecular Informatics, Chemistry, University of Cambridge, 2013-07-05)
      The Declaratron is a semantic engine for formalising mathematics and science in publications
    • The semantic architecture of the World-Wide Molecular Matrix (WWMM) 

      Murray-Rust, Peter; Adams, Sam; Downing, Jim; Townsend, Joseph A.; Zhang, Y. Y. (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-04)
      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 instantiated in ...
    • A semantic Grid for molecular science 

      Murray-Rust, Peter; Glen, Robert C; Rzepa, Henry S; Stewart, James J P; Townsend, Joseph A; Willighagen, Egon L; Yong, Zhang (2008-06-26)
      The properties of molecules have very well defined semantics and allow the creation of a semantic GRID. Markup languages (CML - Chemical Markup Language) and dictionary-based ontologies have been designed to support a wide ...
    • Semantic physical science 

      Murray-Rust, Peter; Rzepa, Henry S (2012-08-03)
      Abstract The articles in this special issue arise from a workshop and symposium held in January 2012 (Semantic Physical Science’). We invited people who shared our vision for the potential of the web to support ...
    • Semantic Physical Science symposium - introductory address 

      Murray-Rust, Peter (Murray-Rust group, Dept. of Chemistry, University of Cambridge, 2012-01-12)
    • Semantic science and its communication - a personal view 

      Murray-Rust, Peter (2011-10-14)
      Abstract The articles in this special issue represent the culmination of about 15 years working with the potential of the web to support chemical and related subjects. The selection of papers arises from a symposium held ...
    • Semantic science and its communication – a personal view 

      Murray-Rust, Peter (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-04)
      The articles in this special issue represent the culmination of about 15 years working with the potential of the web to support chemical and related subjects. The selection of papers arises from a symposium held in January ...
    • The semantics of Chemical Markup Language (CML): dictionaries and conventions 

      Murray-Rust, Peter; Townsend, Joseph A; Adams, Sam; Phadungsukanan, Weerapong; Thomas, Jens (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-04)
      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 ...
    • Service-oriented science: why good code matters for science and why a fundamental change in thinking is required 

      Murray-Rust, Peter; Neylon, Cameron (Murray-Rust group, Dept. of Chemistry, University of Cambridge, 2012-01-12)
    • 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; 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.