Andrew Dalke
Owner at Dalke Scientific Software, LLC
Greater Gothenburg Metropolitan Area Sweden
Summary
👤
Senior🎓
Top SchoolAndrew Dalke is an independent software consultant and owner with over 20 years building production software for molecular modeling, cheminformatics, and bioinformatics, specializing in early-stage drug discovery. He combines hands-on development—contributing performance improvements to high-profile open-source projects like RDKit—with training and tooling work that helps computational chemists become better software authors. Clients value his ability to design robust back-end engines, integrate disparate tools into automated pipelines, and resurrect critical legacy code through “code archeology.” He teaches practical Python and Django courses based on real research workflows and has lectured internationally for organizations such as the National Bioinformatics Network and Novartis. Based in Gothenburg, Sweden, he pairs a physics MS and deep domain experience with a pragmatic focus on performance, reproducibility, and making scientific software cooperate reliably at scale.
20 years of coding experience
4 years of employment as a software developer
Florida State UniversityCoral Gables Senior HighMS, Physics, MS, Physics at University of Illinois Urbana-Champaign
Stackoverflow
15,059reputation
2.2mreached
117answers
15questions
openmp
top-5%
python
top-1%
language-design
top-5%
Github Skills (17)
python10
pandas10
rdkit10
cheminformatics10
gzip9
c-language9
unit-testing9
forloop9
language-design9
cprogramming-language9
openmp9
data-structures6
urllib6
encryption6
chemistry6
Programming languages (5)
Github contributions (5)
rdkit/rdkit
Sep 2015 - Sep 2015
The official sources for the RDKit library
Role in this project:
Back-end Developer
Back-end DeveloperContributions:32 commits, 4 PRs, 62 comments in 3 days
Contributions summary:Andrew contributed to the RDKit library by enhancing the PandasTools module. Their work focused on improving the performance of the SDF loader, adding support for gzip compressed files, and implementing new tests. The user also optimized the WriteSDF function, adding gzip output support and improving its speed. Furthermore, the user made changes to conversion code for increased speed, by using map() instead of apply().
cheminformaticsrdkitpythonc-plus-plussources
rdkit/mmpdb
Apr 2018 - Feb 2020
A package to identify matched molecular pairs and use them to predict property changes.
Contributions:1 release, 38 commits, 5 PRs in 1 year 9 months
cheminformaticsproteinsdockingpredictmolecular
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.