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.
Searching for life with a biosignature based on graph theory.
Expectation meets reality in this benchmarking puzzle.
In search of a backward-compatible upgrade path to multi-atom bonding.
Understanding the internal structure of InChI identifiers.
Filling in some blanks for one of the most important standards in chemistry.
A solution to an immediate problem, and a peek into a possible future for computational chemistry and cheminformatics.
SMILES and InChI may look like two solutions to the same problem, but looks can be deceiving.
Pulling back the covers on a new way to work with SMILES.
What gets removed must be added back. The question is how?