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.
Learn the basics of Rust file I/O and Iterators while solving a common cheminformatics problem.
A close look at the ubiquitous cheminformatics data exchange format.
Bare bones approach to two-way string passing - without wasm-bindgen.
A short, no-frills guide from blank project to running code.
Some simple tricks go a long way when dealing with iterators as return values.
First steps toward bringing ChemCore to a Python interpreter near you.
On the differences - and similarities - between implicit and virtual hydrogens.
Design, implementation, and future prospects.
Toward a suite of toolkit-agnostic utilities for the SMILES language.
The fine art of dealing with what isn't there.
Laying the foundation for a new cheminformatics toolkit.