AstraZeneca - Molecular AI

The home of the SMARTS-RX project

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

Hybrid QM/ML workflow for predicting the reaction outcome of aromatic C-H thianthrenation reactions

A CLI tool that enriches a CSV of PDB IDs with RCSB/PDBe structure quality metrics, related entries, known binders, and ligand binding quality scores.

A Python package for the calculation of features and descriptors for atoms and bonds in molecules.

Utilities for working with datasets of chemical reactions, reaction templates and template extraction.

A tool for retrosynthetic planning