Fleshing out a minimalist, modular approach to molecular serialization.
A revised first-principles approach to canonicalization of a new molecular identifier.
Conceptualizing the selection of a canonical string with TUCAN.
A new approach to an old and vexing problem.
Building a simple data set to learn the core principles behind a powerful application.
Mixing Python and Rust with a low-level API.
Ways to bring a comprehensive, open collection of reaction data closer to reality.
A practical approach to encoding stereochemical mixtures and unknowns.
Boiling the complexity of graphs down to a few methods, then implementing them.
Unravelling the mystery of the lost molecular fingerprint.
Making sense of some confusing but core features in a de facto standard.
Using a flexible system for writing custom parsers in Rust and other languages.
Understanding what happened to the molfile format in 2014, and what it means today.
Balancing benefits and costs of the oldest new file format in cheminformatics.
Building a mental model for fast graph comparison techniques.
Charting a new course for an old language.
Making domain-specific types first-class citizens in one of the most popular database systems.
Opening a new path to high-performance, domain-specific database applications.
Diagnosis and partial solution to a thorny performance issue affecting simple queries.
Build structure-searchable databases on a versatile foundation.
Postmortem of a head-on collision between computational chemistry and cheminformatics.
What seems like a simple process oozes complexity below the surface.
Exploring the limits of molecular representation and their practical consequences.