DockStream

A tool for retrosynthetic planning

A scikit-learn compatible library for graph kernels

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Declarative creation of composable visualization for Python (Complex heatmap, Upset plot, Oncoprint and more~)

Python for chemoinformatics

A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.

Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.