def projects():

Projects

Cheminformatics is where chemistry becomes computable: molecules as graphs, strings, fingerprints, clusters, and maps. These projects make large chemical spaces easier to search, draw, and understand.

def archive(count=3):

Plain-language entries first, technical details when useful.

Primary TMAP of the 9.6B-molecule Enamine REAL dataset, organised by MQN similarity.

Published · J. Chem. Inf. Model. 2026

Chelombus

A search map for 9.6 billion possible drug-like molecules.

PythonNumbaTriton
TMAP 2.0 minimum spanning tree of multiple dog and cat breed image embeddings.

Manuscript in preparation, 2026

TMAP 2.0

Interactive maps for datasets too large to understand as tables.

PythonNumbaC++ (OGDF, pybind11)
Aspirin rendered live by SmilesDrawer.

Reymond Group · ~26k npm/week

SmilesDrawer

It turns molecular text strings into clean drawings in the browser.

TypeScriptJavaScriptSVG
IntroductionSkills & Tools