A Dedicated Library for Reading and Writing V3000 CTfiles
Fleshing out a minimalist, modular approach to molecular serialization.
TUCAN Canonicalization Revisited
A revised first-principles approach to canonicalization of a new molecular identifier.
An Introduction to DataWarrior
Building a simple data set to learn the core principles behind a powerful application.
Python Extensions in Pure Rust with Rust-CPython
Mixing Python and Rust with a low-level API.
Big Reaction Data
Ways to bring a comprehensive, open collection of reaction data closer to reality.
V3000 Molfile Enhanced Stereochemistry Representation
A practical approach to encoding stereochemical mixtures and unknowns.
Graphs from Scratch in Python
Boiling the complexity of graphs down to a few methods, then implementing them.
Stereochemistry and the V2000 Molfile Format
Making sense of some confusing but core features in a de facto standard.
A Beginner's Guide to Parsing in Rust
Using a flexible system for writing custom parsers in Rust and other languages.
MDL Valence-Mageddon
Understanding what happened to the molfile format in 2014, and what it means today.
Ten Reasons to Adopt the V3000 Molfile Format
Balancing benefits and costs of the oldest new file format in cheminformatics.
Typed JavaScript
Improve the scalability and maintainability of JavaScript projects through static typing.
Types without TypeScript
Build type-safety into JavaScript projects without sacrificing language or tooling.
Molecular Graph Canonicalization
Building a mental model for fast graph comparison techniques.
A Rust PostgreSQL Extension for CAS Numbers
Making domain-specific types first-class citizens in one of the most popular database systems.
Postgres Extensions in Rust
Opening a new path to high-performance, domain-specific database applications.
The RDKit/Postgres Ordered Substructure Search Problem
Diagnosis and partial solution to a thorny performance issue affecting simple queries.
Running the RDKit Postgres Cartridge with Docker
Build structure-searchable databases on a versatile foundation.
The Trouble with Hückel
Postmortem of a head-on collision between computational chemistry and cheminformatics.
Writing Aromatic SMILES
What seems like a simple process oozes complexity below the surface.
Delocalization-Induced Molecular Equality
Exploring the limits of molecular representation and their practical consequences.