Noel M O'Boyle

Summary

Publications

  1. pmc Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit
    Noel M O'Boyle
    Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Cambridge, UK
    Chem Cent J 2:5. 2008
  2. pmc Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI
    Noel M O'Boyle
    Analytical and Biological Chemistry Research Facility, Cavanagh Pharmacy Building, University College Cork, Cork, CO, Cork, Ireland
    J Cheminform 4:22. 2012
  3. pmc Open Babel: An open chemical toolbox
    Noel M O'Boyle
    University of Pittsburgh, Department of Chemistry, 219 Parkman Avenue, Pittsburgh, PA 15217, USA
    J Cheminform 3:33. 2011
  4. pmc Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on
    Noel M O'Boyle
    Analytical and Biological Chemistry Research Facility, Cavanagh Pharmacy Building, University College Cork, College Road, Cork, CO, Cork, Ireland
    J Cheminform 3:37. 2011
  5. pmc Confab - Systematic generation of diverse low-energy conformers
    Noel M O'Boyle
    Analytical and Biological Chemistry Research Facility, University College Cork, Western Road, Cork, CO, Cork, Ireland
    J Cheminform 3:8. 2011
  6. pmc Simultaneous feature selection and parameter optimisation using an artificial ant colony: case study of melting point prediction
    Noel M O'Boyle
    Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Cambridge, UK
    Chem Cent J 2:21. 2008
  7. pmc Userscripts for the life sciences
    Egon L Willighagen
    Cologne University Bioinformatics Center, Cologne University, Cologne, Germany
    BMC Bioinformatics 8:487. 2007

Collaborators

  • Egon L Willighagen
  • David J Wild
  • Harini Gopalakrishnan
  • Christoph Steinbeck
  • Dazhi Jiao
  • Rajarshi Guha

Detail Information

Publications7

  1. pmc Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit
    Noel M O'Boyle
    Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Cambridge, UK
    Chem Cent J 2:5. 2008
    ..However, for reasons of efficiency, cheminformatics toolkits such as the OpenBabel toolkit are often implemented in compiled languages such as C++. We describe Pybel, a Python module that provides access to the OpenBabel toolkit...
  2. pmc Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI
    Noel M O'Boyle
    Analytical and Biological Chemistry Research Facility, Cavanagh Pharmacy Building, University College Cork, Cork, CO, Cork, Ireland
    J Cheminform 4:22. 2012
    ..The InChI aims to provide a unique, or canonical, identifier for chemical structures, while SMILES strings are widely used for storage and interchange of chemical structures, but no standard exists to generate a canonical SMILES string...
  3. pmc Open Babel: An open chemical toolbox
    Noel M O'Boyle
    University of Pittsburgh, Department of Chemistry, 219 Parkman Avenue, Pittsburgh, PA 15217, USA
    J Cheminform 3:33. 2011
    ....
  4. pmc Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on
    Noel M O'Boyle
    Analytical and Biological Chemistry Research Facility, Cavanagh Pharmacy Building, University College Cork, College Road, Cork, CO, Cork, Ireland
    J Cheminform 3:37. 2011
    ..It aims to make it easier to carry out chemistry research by promoting interoperability between chemistry software, encouraging cooperation between Open Source developers, and developing community resources and Open Standards...
  5. pmc Confab - Systematic generation of diverse low-energy conformers
    Noel M O'Boyle
    Analytical and Biological Chemistry Research Facility, University College Cork, Western Road, Cork, CO, Cork, Ireland
    J Cheminform 3:8. 2011
    ..We present Confab, an open source command-line application for the systematic generation of low-energy conformers according to a diversity criterion...
  6. pmc Simultaneous feature selection and parameter optimisation using an artificial ant colony: case study of melting point prediction
    Noel M O'Boyle
    Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Cambridge, UK
    Chem Cent J 2:21. 2008
    ..We also test its ability to perform feature selection on a support vector machine model for the same dataset...
  7. pmc Userscripts for the life sciences
    Egon L Willighagen
    Cologne University Bioinformatics Center, Cologne University, Cologne, Germany
    BMC Bioinformatics 8:487. 2007
    ..This opens possibilities to aggregate information and computational results from different web resources into the web page of one of those resources...