N
Noel M. O'Boyle
Researcher at University College Cork
Publications - 50
Citations - 13376
Noel M. O'Boyle is an academic researcher from University College Cork. The author has contributed to research in topics: Cheminformatics & Ruthenium. The author has an hindex of 23, co-authored 49 publications receiving 10002 citations. Previous affiliations of Noel M. O'Boyle include University College Dublin & University of Cambridge.
Papers
More filters
Journal ArticleDOI
Open Babel: An open chemical toolbox
Noel M. O'Boyle,Michael Banck,Craig A. James,Chris Morley,Tim Vandermeersch,Geoffrey R. Hutchison +5 more
TL;DR: The implementation of Open Babel is detailed, key advances in the 2.3 release are described, and a variety of uses are outlined both in terms of software products and scientific research, including applications far beyond simple format interconversion.
Journal ArticleDOI
cclib: A library for package‐independent computational chemistry algorithms
TL;DR: The cclib platform as discussed by the authors is a platform for the development of package-independent computational chemistry algorithms, which can automatically detect, parse, and convert the extracted information into a standard internal representation.
Journal ArticleDOI
Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit
TL;DR: Pybel allows cheminformaticians to rapidly develop Python scripts that manipulate chemical information by wrapping the direct toolkit bindings to simplify common tasks such as reading and writing molecular files and calculating fingerprints.
Journal ArticleDOI
Random Forest Models To Predict Aqueous Solubility
TL;DR: The Random Forest regression model predicted aqueous solubility more accurately than those created by PLS, SVM, and ANN and offered methods for automatic descriptor selection, an assessment of descriptor importance, and an in-parallel measure of predictive ability, all of which serve to recommend its use.
Journal ArticleDOI
Updates to the Symbol Nomenclature for Glycans guidelines.
Sriram Neelamegham,Kiyoko F. Aoki-Kinoshita,Evan E Bolton,Martin Frank,Frédérique Lisacek,Thomas Lütteke,Noel M. O'Boyle,Nicolle H. Packer,Pamela Stanley,Philip V. Toukach,Ajit Varki,Robert J. Woods +11 more
TL;DR: Several changes have been made to the SNFG page in the last year to update the rules for depicting glycans using theSNFG, to include more examples of use, particularly for non-mammalian organisms, and to provide guidelines for the depiction of ambiguous glycan structures.