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52 repositories

REINVENT4
Public
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
reinforcement-learning ai deep-learning
reinforcement-learning ai deep-learning chemistry cheminformatics ml neural-networks drug-discovery transfer-learning drug-design
Python
•
Apache License 2.0
•220•793•4•0•Updated Jun 22, 2026Jun 22, 2026
smartreact
Public
Python
•
Apache License 2.0
•0•11•0•0•Updated Jun 12, 2026Jun 12, 2026
atom-bond-featurizer
Public
A Python package for the calculation of features and descriptors for atoms and bonds in molecules.
python chemistry cheminformatics
python chemistry cheminformatics astrazeneca digital-chemistry
Python
•
Apache License 2.0
•1•33•0•0•Updated Jun 9, 2026Jun 9, 2026
reaction_utils
Public
Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
Python
•
Apache License 2.0
•21•96•1•1•Updated Apr 13, 2026Apr 13, 2026
aizynthfinder
Public
A tool for retrosynthetic planning
cheminformatics neural-networks monte-carlo-tree-search
cheminformatics neural-networks monte-carlo-tree-search chemical-reactions astrazeneca reaction-informatics
Python
•
MIT License
•180•853•2•7•Updated Apr 13, 2026Apr 13, 2026
Condition_learning
Public
Python
•
Apache License 2.0
•0•0•0•0•Updated Mar 25, 2026Mar 25, 2026
MonoSeqCP
Public
Jupyter Notebook
•
MIT License
•0•1•0•0•Updated Mar 10, 2026Mar 10, 2026
langdmta-lab
Public
Jupyter Notebook
•
Apache License 2.0
•0•0•0•0•Updated Mar 3, 2026Mar 3, 2026
maize-contrib
Public
Contributed and additional nodes for maize
Python
•
Apache License 2.0
•11•23•4•1•Updated Feb 18, 2026Feb 18, 2026
maize
Public
A graph-based workflow manager for computational chemistry pipelines
Python
•
Apache License 2.0
•8•78•3•0•Updated Feb 18, 2026Feb 18, 2026
route-distances
Public archive
Tools and routines to calculate distances between synthesis routes and to cluster them.
cheminformatics clustering astrazeneca
cheminformatics clustering astrazeneca
Python
•
MIT License
•6•28•0•1•Updated Feb 11, 2026Feb 11, 2026
pysmilesutils
Public archive
Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
Python
•
Apache License 2.0
•17•84•0•1•Updated Feb 11, 2026Feb 11, 2026
aizynthtrain
Public archive
Tools to train synthesis prediction models
Python
•
Apache License 2.0
•13•30•3•0•Updated Feb 11, 2026Feb 11, 2026
Chemformer
Public archive
Python
•
Apache License 2.0
•54•292•9•2•Updated Feb 11, 2026Feb 11, 2026
PepINVENT
Public
Python
•
Apache License 2.0
•10•84•5•0•Updated Jan 23, 2026Jan 23, 2026
multiaiz
Public
Multi-target synthesis planning with AiZynthFinder
Python
•
MIT License
•1•2•0•0•Updated Jan 16, 2026Jan 16, 2026
smartsrx
Public
The home of the SMARTS-RX project
Python
•
Apache License 2.0
•2•27•2•0•Updated Nov 14, 2025Nov 14, 2025
QSARtuna
Public
Jupyter Notebook
•5•22•5•0•Updated Nov 13, 2025Nov 13, 2025
thianthrenation_prediction
Public
Hybrid QM/ML workflow for predicting the reaction outcome of aromatic C-H thianthrenation reactions
Python
•
Apache License 2.0
•0•2•1•0•Updated Sep 18, 2025Sep 18, 2025
nnaa_synthesizability
Public
Jupyter Notebook
•
Apache License 2.0
•0•4•0•0•Updated Aug 22, 2025Aug 22, 2025
aizynthmodels
Public
Repository for training, evaluating and using synthesis prediction models
Python
•
Apache License 2.0
•3•18•1•0•Updated Aug 13, 2025Aug 13, 2025
precedent_finder
Public
Python
•
Apache License 2.0
•1•2•0•0•Updated Aug 13, 2025Aug 13, 2025
uq4dd
Public
UQ4DD: Uncertainty Quantification for Drug Discovery
deep-learning drug-discovery uncertainty-quantification
deep-learning drug-discovery uncertainty-quantification probability-calibration molecular-property-prediction
Python
•
Apache License 2.0
•2•18•0•0•Updated Aug 4, 2025Aug 4, 2025
Reinvent
Public archive
reinforcement-learning cheminformatics neural-networks
reinforcement-learning cheminformatics neural-networks transfer-learning denovo-design astrazeneca
Python
•
Apache License 2.0
•114•375•1•0•Updated May 24, 2025May 24, 2025
SMILES-RL
Public archive
Python
•
Apache License 2.0
•6•19•0•0•Updated May 15, 2025May 15, 2025
TorchMMFF94
Public
Python
•
Apache License 2.0
•0•13•0•0•Updated Apr 17, 2025Apr 17, 2025
reaction-graph-link-prediction
Public
Python
•
Apache License 2.0
•3•16•0•0•Updated Sep 30, 2024Sep 30, 2024
exahustive_search_mol2mol
Public
Python
•
Apache License 2.0
•2•15•0•0•Updated Sep 27, 2024Sep 27, 2024
PaRoutes
Public
Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
Python
•
Apache License 2.0
•11•87•0•0•Updated Aug 5, 2024Aug 5, 2024
reinforcement-learning-active-learning
Public
Python
•
Apache License 2.0
•2•13•0•0•Updated Apr 15, 2024Apr 15, 2024

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AstraZeneca - Molecular AI

All

All

52 repositories

REINVENT4

smartreact

atom-bond-featurizer

reaction_utils

aizynthfinder

Condition_learning

MonoSeqCP

langdmta-lab

maize-contrib

maize

route-distances

pysmilesutils

aizynthtrain

Chemformer

PepINVENT

multiaiz

smartsrx

QSARtuna

thianthrenation_prediction

nnaa_synthesizability

aizynthmodels

precedent_finder

uq4dd

Reinvent

SMILES-RL

TorchMMFF94

reaction-graph-link-prediction

exahustive_search_mol2mol

PaRoutes

reinforcement-learning-active-learning

All

All

Repositories list

52 repositories