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@MolecularAI AstraZeneca - Molecular AI

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    54 repositories

    • smartreact

      Public
      Python
      •
      Apache License 2.0
      •3•32•0•0•Updated Oct 20, 2026Oct 20, 2026

    • REINVENT4

      Public
      AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
      reinforcement-learningaideep-learning
      reinforcement-learningaideep-learningchemistrycheminformaticsmlneural-networksdrug-discoverytransfer-learningdrug-design
      Python
      •
      Apache License 2.0
      •237•882•1•0•Updated Oct 13, 2026Oct 13, 2026

    • langdmta-lab

      Public
      Python
      •
      Apache License 2.0
      •0•3•0•0•Updated Oct 6, 2026Oct 6, 2026

    • reaction_utils

      Public
      Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
      Python
      •
      Apache License 2.0
      •22•102•2•0•Updated Sep 16, 2026Sep 16, 2026

    • flow_matching_rl

      Public
      Python
      •
      Apache License 2.0
      •1•7•0•0•Updated Aug 27, 2026Aug 27, 2026

    • smartsrx

      Public
      The home of the SMARTS-RX project
      Python
      •
      Apache License 2.0
      •2•41•1•0•Updated Aug 19, 2026Aug 19, 2026

    • thianthrenation_prediction

      Public
      Hybrid QM/ML workflow for predicting the reaction outcome of aromatic C-H thianthrenation reactions
      Python
      •
      Apache License 2.0
      •0•3•1•0•Updated Jul 22, 2026Jul 22, 2026

    • 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.
      Python
      •
      Apache License 2.0
      •0•3•0•0•Updated Jul 6, 2026Jul 6, 2026

    • QSARtuna

      Public
      Jupyter Notebook
      •6•31•5•0•Updated Jun 30, 2026Jun 30, 2026

    • atom-bond-featurizer

      Public
      A Python package for the calculation of features and descriptors for atoms and bonds in molecules.
      pythonchemistrycheminformatics
      pythonchemistrycheminformaticsastrazenecadigital-chemistry
      Python
      •
      Apache License 2.0
      •4•59•0•1•Updated Jun 29, 2026Jun 29, 2026

    • aizynthfinder

      Public
      A tool for retrosynthetic planning
      cheminformaticsneural-networksmonte-carlo-tree-search
      cheminformaticsneural-networksmonte-carlo-tree-searchchemical-reactionsastrazenecareaction-informatics
      Python
      •
      MIT License
      •185•907•4•7•Updated Apr 13, 2026Apr 13, 2026

    • Condition_learning

      Public
      Python
      •
      Apache License 2.0
      •0•1•0•0•Updated Mar 25, 2026Mar 25, 2026

    • MonoSeqCP

      Public
      Jupyter Notebook
      •
      MIT License
      •0•1•0•0•Updated Mar 10, 2026Mar 10, 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•87•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.
      cheminformaticsclusteringastrazeneca
      cheminformaticsclusteringastrazeneca
      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
      •14•31•3•0•Updated Feb 11, 2026Feb 11, 2026

    • Chemformer

      Public archive
      Python
      •
      Apache License 2.0
      •52•291•9•1•Updated Feb 11, 2026Feb 11, 2026

    • PepINVENT

      Public
      Python
      •
      Apache License 2.0
      •10•94•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

    • nnaa_synthesizability

      Public
      Jupyter Notebook
      •
      Apache License 2.0
      •0•5•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•20•2•0•Updated Aug 13, 2025Aug 13, 2025

    • precedent_finder

      Public
      Python
      •
      Apache License 2.0
      •1•3•0•0•Updated Aug 13, 2025Aug 13, 2025

    • uq4dd

      Public
      UQ4DD: Uncertainty Quantification for Drug Discovery
      deep-learningdrug-discoveryuncertainty-quantification
      deep-learningdrug-discoveryuncertainty-quantificationprobability-calibrationmolecular-property-prediction
      Python
      •
      Apache License 2.0
      •2•19•0•0•Updated Aug 4, 2025Aug 4, 2025

    • Reinvent

      Public archive
      reinforcement-learningcheminformaticsneural-networks
      reinforcement-learningcheminformaticsneural-networkstransfer-learningdenovo-designastrazeneca
      Python
      •
      Apache License 2.0
      •112•378•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
      •1•18•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•16•0•0•Updated Sep 27, 2024Sep 27, 2024
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