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?
Quantitating the relative performance of slices and boxed Iterators in graphs.
Stepping outside the black box to answer the question of what to test next.
Encapsulating the full OpenSMILES syntax using a set of streamlined production rules.
Designing a suite of power tools for SMILES manipulation in Rust.
Kick the tires on a short, hackable aqueous solubility predictor built from a DeepChem graph convolutional network.
Rust and C++/Python cheminformatics toolkits face off on a core task.
Inexpensive molecular validation through simple integer arithmetic.
Cleaner cheminformatics datasets begin with standards.
Understanding a classic algorithm in graph theory that remains relevant today.
Explore Rust and its libraries with immediate feedback.
Build a workbench for exploring machine learning primitives in chemistry.
Understanding a useful but limited tool for chemical structure analysis.
A Project using Rust and WebAssembly.
Quickly set up an environment for cheminformatics and machine learning experimentation.
Avoid a lot of manual labor when creating Python wrappers.
A step-by-step guide to rolling your own pythonic Rust wrappers.
Toward practical rules for improved data quality in cheminformatics.