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AstraZeneca - Molecular AI

Software from the Molecular AI department at AstraZeneca R&D

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aizynthfinder aizynthfinder Public

A tool for retrosynthetic planning

Python 747 160
REINVENT4 REINVENT4 Public

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

Python 618 183
maize maize Public

A graph-based workflow manager for computational chemistry pipelines

Python 68 6
maize-contrib maize-contrib Public

Contributed and additional nodes for maize

Python 18 9

Repositories

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Showing 10 of 46 repositories

REINVENT4 Public
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

MolecularAI/REINVENT4’s past year of commit activity

Python 618 Apache-2.0 183 3 1 Updated Nov 28, 2025
smartsrx Public
The home of the SMARTS-RX project

MolecularAI/smartsrx’s past year of commit activity

Python 15 Apache-2.0 0 0 0 Updated Nov 14, 2025
QSARtuna Public

MolecularAI/QSARtuna’s past year of commit activity

Jupyter Notebook 5 3 0 0 Updated Nov 13, 2025
maize-contrib Public
Contributed and additional nodes for maize

MolecularAI/maize-contrib’s past year of commit activity

Python 18 Apache-2.0 9 2 0 Updated Nov 4, 2025
thianthrenation_prediction Public
Hybrid QM/ML workflow for predicting the reaction outcome of aromatic C-H thianthrenation reactions

MolecularAI/thianthrenation_prediction’s past year of commit activity

Python 2 Apache-2.0 0 1 0 Updated Sep 18, 2025
nnaa_synthesizability Public

MolecularAI/nnaa_synthesizability’s past year of commit activity

Jupyter Notebook 4 Apache-2.0 0 0 0 Updated Aug 22, 2025
aizynthmodels Public
Repository for training, evaluating and using synthesis prediction models

MolecularAI/aizynthmodels’s past year of commit activity

Python 8 Apache-2.0 1 0 0 Updated Aug 13, 2025
precedent_finder Public

MolecularAI/precedent_finder’s past year of commit activity

Python 2 Apache-2.0 0 0 0 Updated Aug 13, 2025
uq4dd Public
UQ4DD: Uncertainty Quantification for Drug Discovery

MolecularAI/uq4dd’s past year of commit activity

Python 15 Apache-2.0 2 0 0 Updated Aug 4, 2025
reaction_utils Public
Utilities for working with datasets of chemical reactions, reaction templates and template extraction.

MolecularAI/reaction_utils’s past year of commit activity

Python 82 Apache-2.0 17 3 1 Updated Jul 10, 2025

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