
Exhaustive Cycle Enumeration in Rust
Generating the set of all cycles for undirected graphs.
Generating the set of all cycles for undirected graphs.
A practical look at a unique feature.
A unified approach to dealing with tautomers and electron delocalization.
Pairing theory with practice for better molecular serialization.
Precision tools for processing CTfile member formats such as molfile and SDfile.
Math, science, history - unraveling the mystery at the base layer of cheminformatics.
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.
Understanding the problem is the first step toward solving it.
Fleshing out a minimalist, modular approach to molecular serialization.
A revised first-principles approach to canonicalization of a new molecular identifier.
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.