Let's Build a SMILES Parser in Rust

2020-05-25T16:00:00.000Z

Toward a suite of toolkit-agnostic utilities for the SMILES language.

Hydrogen Suppression in Cheminformatics

2020-05-18T16:00:00.000Z

The fine art of dealing with what isn't there.

Cheminformatics in Rust: Implementing a Minimal Molecule API

2020-05-11T14:00:00.000Z

Laying the foundation for a new cheminformatics toolkit.

Stereochemistry and Atom Parity in SMILES

2020-05-04T16:00:00.000Z

Everything you ever wanted to know about tetrahedral stereo SMILES but were afraid to ask.

Multi-Atom Bonding in Cheminformatics

2020-04-27T18:00:00.000Z

A critical look at the industry-standard approach to bonding, and an alternative.

SMILES Formal Grammar

2020-04-20T18:00:00.000Z

A human- and machine readable blueprint for a popular cheminformatics language.

Hydrogen Suppression in Molfiles

2020-04-13T16:00:00.000Z

How to avoid a hydrogen assignment free-for-all when reading and writing molfiles.

A Minimal Molecule API

2020-04-06T16:00:00.000Z

Cataloging the essential behaviors of molecule-like objects.

COVID MoonShot

2020-03-30T15:00:00.000Z

Open Source Drug Discovery takes on COVID-19.

Azithromycin and COVID-19

2020-03-23T15:00:00.000Z

Yet another take on a promising, but flawed clinical study.

Formal Charge and Bond Order are Side Effects

2020-03-16T19:00:00.000Z

Thinking differently about an old problem.

A Brief Introduction to Graph Convolutional Networks

2020-03-09T14:00:00.000Z

Using graphs in machine learning.

Compiling InChI to WebAssembly Part 2: From Molfile to InChI

2020-03-02T14:00:00.000Z

A comprehensive tutorial with working demos.

Rethinking the Chemical Reaction as a Graph: Imaginary Transition Structures and Beyond

2020-02-24T14:00:00.000Z

Bridging the divide between reactions and molecules in cheminformatics.

Graphs in Rust: Introducing Gamma

Updated 2020-03-13T01:15:00.000Z

A new library for applied graph theory.

A Comprehensive Treatment of Aromaticity in the SMILES Language

2020-02-10T14:00:00.000Z

Untangling one of SMILES' most misunderstood features.

Graphs in Rust: An Introduction to Petgraph

2020-02-03T14:00:00.000Z

Discussion and code examples for Rust's most popular graph library.

Rust Ownership by Example

2020-01-27T14:00:00.000Z

A deep dive for beginners into Rust's most important big idea.

Rust for Cheminformatics

2020-01-20T18:00:00.000Z

Lots of potential, but not much in the way of cheminformatics libraries or community yet.

First Steps in WebAssembly: Hello World

2020-01-13T14:00:00.000Z

A simple program that prints text and demonstrates bidirectional JavaScript-Wasm interaction.

A Minimal Graph API

2020-01-06T17:00:00.000Z

An attempt to define the essential behaviors of graph-like objects.

Virtual Hydrogens

Updated 2020-05-26T20:00:00.000Z

A proposal to clarify the language around hydrogen suppression.

Compiling C to WebAssembly and Running It - without Emscripten

2019-10-16T17:00:00.000Z

The tools for deploying C code to Web browsers are rapidly evolving. It's now possible to compile complex libraries to WebAssembly with nothing but LLVM.

Security Theater and the Blockchain Project

2019-09-17T09:00:00.000Z

A recent proposal for clinical trial block chains exposes an all-too-common misconception.

Compiling InChI to WebAssembly Part 1: Hello InChI

2019-05-15T13:30:00.000Z

A step-by-step approach to building WebAssembly from an existing C project.