Now showing items 1-5 of 5

    • 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 ...
    • MACiE: a database of enzyme reaction mechanisms 

      Holliday, Gemma L; Bartlett, Gail J; Almonacid, Daniel E; O'Boyle, Noel M; Murray-Rust, Peter; Thornton, Janet M; Mitchell, John BO (2005-09-27)
    • Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on 

      O'Boyle, Noel M; Guha, Rajarshi; Willighagen, Egon L; Adams, Samuel E; Alvarsson, Jonathan; Apodaca, Richard L; Bradley, Jean-Claude et al. (2011-06-04)
    • Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit 

      O'Boyle, Noel M; Morley, Chris; Hutchison, Geoffrey R (2008-03-09)
      Abstract Background Scripting languages such as Python are ideally suited to common programming tasks in cheminformatics such as data analysis and parsing information from files. However, for reasons of efficiency, ...
    • Simultaneous feature selection and parameter optimisation using an artificial ant colony: case study of melting point prediction 

      O'Boyle, Noel M; Palmer, David S; Nigsch, Florian; Mitchell, John B O (2008-10-29)
      Abstract Background We present a novel feature selection algorithm, Winnowing Artificial Ant Colony (WAAC), that performs simultaneous feature selection and model parameter optimisation for the development of predictive ...