Noel M O'Boyle

Summary

Publications

  1. 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
  2. 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
  3. 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
  4. 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
  5. pmc Simultaneous feature selection and parameter optimisation using an artificial ant colony: case study of melting point prediction
    David S Palmer
    Unilever Centre for Molecular Science Informatics, Dept, of Chemistry, University of Cambridge, Lensfield Rd, Cambridge, CB2 1EW, UK
    Chem Cent J 2:21. 2008
  6. pmc Userscripts for the life sciences
    Egon L Willighagen
    Cologne University Bioinformatics Center, Cologne University, Cologne, Germany
    BMC Bioinformatics 8:487. 2007

Collaborators

  • David S Palmer
  • Egon L Willighagen
  • Florian Nigsch
  • John Bo Mitchell
  • Rajarshi Guha
  • Dazhi Jiao
  • David J Wild
  • Christoph Steinbeck
  • Harini Gopalakrishnan

Detail Information

Publications6

  1. 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
    ..abstract:..
  2. 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
    ..abstract:..
  3. 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
    ..abstract:..
  4. 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
    ..abstract:..
  5. pmc Simultaneous feature selection and parameter optimisation using an artificial ant colony: case study of melting point prediction
    David S Palmer
    Unilever Centre for Molecular Science Informatics, Dept, of Chemistry, University of Cambridge, Lensfield Rd, Cambridge, CB2 1EW, UK
    Chem Cent J 2:21. 2008
    ..The moving probabilities used by the algorithm are easily interpreted in terms of the best and current models of the ants, and the winnowing procedure promotes the removal of irrelevant descriptors...
  6. 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...