GDB / Reymond Research Group

Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions

A very fast visualization library for large, high-dimensional data sets.

A python module for generating interactive views of chemical spaces.

Molecular MHFP fingerprints for cheminformatics applications

A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.

An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.

Web-based visualization of large, high-dimensional datasets.

WebGL engine for (big) data visualization.

Open-source version of the MXFP fingerprint based on Python and the RDKit