Noel O'boyle
Team Leader Chemical Biology Resources at Chemical Structure Association Trust (CSA Trust)
Greater Cambridge Area United Kingdom
Summary
🤩
Rockstar🎓
Top SchoolNoel O'boyle is a chemical biology and cheminformatics leader with 20 years' experience building software and data resources that accelerate drug discovery. As Team Leader for Chemical Biology Resources at EMBL-EBI he oversees ChEMBL, SureChEMBL, UniChem and ChEBI, bringing production-grade data and tooling to the wider scientific community. He combines a strong academic pedigree (PhD in Computational Chemistry) with hands-on engineering—contributing backend fixes and refactors to major open-source toolkits such as RDKit, Open Babel and cclib to improve parsing, stereochemistry and SMILES/SMARTS handling. Noel has led cheminformatics teams in industry (Nxera) and product-focused startups (NextMove), delivering automation and deep-learning driven workflows for medicinal chemistry. A long-standing volunteer trustee for the Chemical Structure Association Trust, he also supports early-stage cheminformatics researchers and community awards. Colleagues describe him as a pragmatic problem-solver who translates complex chemical data challenges into robust, reusable software and curated databases.
20 years of coding experience
17 years of employment as a software developer
PhD, Computational Chemistry, PhD, Computational Chemistry at Dublin City UniversityChemistry, Chemistry at National University of Ireland, Galway
Github Skills (15)
smile10
data-structures10
smil10
rdkit10
parser10
c-language10
computational-chemistry10
parsing10
cprogramming-language10
python10
parse10
cheminformatics10
data-structure10
algorithm9
algorithms9
Programming languages (12)
Github contributions (5)
openbabel/openbabel
Dec 2005 - Jan 2022
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Role in this project:
Back-end Developer
Back-end DeveloperContributions:1 review, 1325 commits, 274 PRs in 16 years 4 months
Contributions summary:Noel primarily contributed to the Open Babel project by addressing specific issues related to the handling of chemical data and the conversion of formats. They focused on bug fixes, such as resolving issues with stereochemistry in MDL files and adding support for the representation of 0D MOL files. They also made improvements to the program, specifically enhancing the accuracy of InChI output.
chemical-datacheminformaticsbabelchemistrytoolbox
cclib/cclib
Mar 2006 - Mar 2015
Parsers and algorithms for computational chemistry logfiles
Role in this project:Back-end Developer
Back-end DeveloperContributions:469 commits, 4 PRs, 1 push in 9 years 2 months
Contributions summary:Noel appears to be primarily involved in developing and maintaining the back-end infrastructure of this computational chemistry library. Their contributions include the removal of obsolete code related to the GaussSum project and the refactoring and restructuring of the codebase. The user made changes to the parser, the core data structure, and implemented bug fixes and API changes necessary to ensure that the library is able to parse log files from a variety of computational chemistry software.
logfilescheminformaticspythonchemistryparsers
Find and Hire Top DevelopersWe’ve analyzed the programming source code of over 60 million software developers on GitHub and scored them by 50,000 skills. Sign-up on Prog,AI to search for software developers.