AstraZeneca - Molecular AI
Software from the Molecular AI department at AstraZeneca R&D
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Showing 10 of 53 repositories
- flow_matching_rl Public
- smartreact Public
- REINVENT4 Public
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
- thianthrenation_prediction Public
Hybrid QM/ML workflow for predicting the reaction outcome of aromatic C-H thianthrenation reactions
- rcsb-enrichment Public
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.
- QSARtuna Public
- atom-bond-featurizer Public
A Python package for the calculation of features and descriptors for atoms and bonds in molecules.
- reaction_utils Public
Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
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