Building a practical approach to electron delocalization, tautomerism, and more.
Developing a general approach to configurational and conformational representation.
Building a base layer for third-party InchI readers and writers.
Toward lossless encoding and decoding for new applications.
Building a suite of power tools for CTfile manipulation.
Improving data quality in chemistry by constraining SMILES.
Understanding the problem is the first step toward solving it.
Searching for the common ancestor of all SMILES dialects.
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.