Now showing items 1-10 of 10

    • Ami - The Chemist's Amanuensis 

      Brooks, Peter; Thorn, Adam Leslie; Smith, Matthew; Matthews, Peter; Chen, Shaoming; O'Steen, Ben; Adams, Sam et al. (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-04)
    • 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 ...
    • 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 ...
    • Mining chemical information from Open patents 

      Jessop, Peter; Adams, Sam; Murray-Rust, Peter (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-04)
    • OSCAR4: a flexible architecture for chemical text-mining 

      Jessop, Peter; Adams, Sam; Willighagen, Egon L; Hawizy, Lezan; Murray-Rust, Peter (2011-07-04)
    • 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 ...
    • The semantic architecture of the World-Wide Molecular Matrix (WWMM) 

      Murray-Rust, Peter; Adams, Sam; Downing, Jim; Townsend, Joseph A; Zhang, YY (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-04)
    • 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)
    • Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse 

      Carlsson, Lars; Spjuth, Ola; Adams, Sam; Glen, Robert Charles; Boyer, Scott (2010-07-01)