A Rust PostgreSQL Extension for CAS Numbers
Making domain-specific types first-class citizens in one of the most popular database systems.
Postgres Extensions in Rust
Opening a new path to high-performance, domain-specific database applications.
The RDKit/Postgres Ordered Substructure Search Problem
Diagnosis and partial solution to a thorny performance issue affecting simple queries.
Running the RDKit Postgres Cartridge with Docker
Build structure-searchable databases on a versatile foundation.
The Trouble with Hückel
Postmortem of a head-on collision between computational chemistry and cheminformatics.
Writing Aromatic SMILES
What seems like a simple process oozes complexity below the surface.
Delocalization-Induced Molecular Equality
Exploring the limits of molecular representation and their practical consequences.
Of Zero-Order Bonds and Bonding Systems
In search of a backward-compatible upgrade path to multi-atom bonding.
An Introduction to the ChemDraw CDXML Format
Filling in some blanks for one of the most important standards in chemistry.
Running InChI Anywhere with WebAssembly
A solution to an immediate problem, and a peek into a possible future for computational chemistry and cheminformatics.
Parsing InChI: It's Complicated
SMILES and InChI may look like two solutions to the same problem, but looks can be deceiving.
Purr: A SMILES Toolkit for Rust
Pulling back the covers on a new way to work with SMILES.
Fast Hydrogen Counting in SMILES
What gets removed must be added back. The question is how?
Benchmarking Iteration from a Rust Trait
Quantitating the relative performance of slices and boxed Iterators in graphs.
Matched Molecular Pairs
Stepping outside the black box to answer the question of what to test next.
SMILES Formal Grammar Revisited
Encapsulating the full OpenSMILES syntax using a set of streamlined production rules.
Abstract Syntax Trees for SMILES
Designing a suite of power tools for SMILES manipulation in Rust.
A Workbench for Machine Learning in Chemistry
Kick the tires on a short, hackable aqueous solubility predictor built from a DeepChem graph convolutional network.
SMILES Reading Performance: RDKit vs ChemCore
Rust and C++/Python cheminformatics toolkits face off on a core task.
Start Seeing Valence and Core Electrons
Inexpensive molecular validation through simple integer arithmetic.
Running a SMILES Validation Benchmark
Cleaner cheminformatics datasets begin with standards.