Getting Started with DeepChem
Build a workbench for exploring machine learning primitives in chemistry.
Saying No to Browser UI Frameworks
Why the winning move in the JavaScript UI framework game may be not to play.
A Smallest Set of Smallest Rings
Understanding a useful but limited tool for chemical structure analysis.
Getting Started with RDKit and Jupyter
Quickly set up an environment for cheminformatics and machine learning experimentation.
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.
