Compiling InChI to WebAssembly Part 1: Hello InChI
A step-by-step approach to building WebAssembly from an existing C project.
JavaScript for Cheminformatics, Part 2
Once barely regarded as a real programming language, JavaScript's role in chemistry is growing quickly.
The SMILES Substructure Search Fallacy
Beautiful though it may appear, this glittering idea is fool's gold.
The Maximum Matching Problem
Kekulization is just one of many situations in which this important graph theory problem shows up.
Chemical Line Notations for Deep Learning: DeepSMILES and Beyond
Can machine learning breathe new life into trusty old molecular languages?
Class-Free Object-Oriented Programming
Like the GOTO statement of yore, has the notion of class outlived its original purpose in object-oriented programming?
The Language of Organic Chemistry
If chemical structures constitute a language, what are its words and what can be done with that knowledge?
Distributed Chemistry
A recent paper describes the design, assembly, and operation of a network of robotic lab assistants.
Chemception: Deep Learning from 2D Chemical Structure Images
This deep learning method breaks the mold by training itself, not on abstract binary fingerprints, but on simple, human-recognizable images.
The NextMove Patent Reaction Dataset
No longer restricted to well-funded research groups, large databases of real organic reactions are now available for free to all.