Python Extensions in Pure Rust with PyO3
Avoid a lot of manual labor when creating Python wrappers.
Wrapping Rust Types as Python Classes
A step-by-step guide to rolling your own pythonic Rust wrappers.
A Guide to Molecular Standardization
Toward practical rules for improved data quality in cheminformatics.
Reading Large SDfiles in Rust
Learn the basics of Rust file I/O and Iterators while solving a common cheminformatics problem.
Rust and WebAssembly from Scratch: Hello World with Strings
Bare bones approach to two-way string passing - without wasm-bindgen.
Compiling Rust to WebAssembly: A Simple Example
A short, no-frills guide from blank project to running code.
Returning Rust Iterators
Some simple tricks go a long way when dealing with iterators as return values.
OxMol: Rust/Python Bindings for ChemCore
First steps toward bringing ChemCore to a Python interpreter near you.
Hydrogen Suppression in SMILES
On the differences - and similarities - between implicit and virtual hydrogens.
ChemCore: A Cheminformatics Toolkit for Rust
Design, implementation, and future prospects.
Let's Build a SMILES Parser in Rust
Toward a suite of toolkit-agnostic utilities for the SMILES language.
Cheminformatics in Rust: Implementing a Minimal Molecule API
Laying the foundation for a new cheminformatics toolkit.
Stereochemistry and Atom Parity in SMILES
Everything you ever wanted to know about tetrahedral stereo SMILES but were afraid to ask.
Multi-Atom Bonding in Cheminformatics
A critical look at the industry-standard approach to bonding, and an alternative.
SMILES Formal Grammar
A human- and machine readable blueprint for a popular cheminformatics language.
Hydrogen Suppression in Molfiles
How to avoid a hydrogen assignment free-for-all when reading and writing molfiles.
Compiling InChI to WebAssembly Part 2: From Molfile to InChI
A comprehensive tutorial with working demos.
Rethinking the Chemical Reaction as a Graph: Imaginary Transition Structures and Beyond
Bridging the divide between reactions and molecules in cheminformatics.