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@MolecularAI

AstraZeneca - Molecular AI

Software from the Molecular AI department at AstraZeneca R&D

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  1. aizynthfinder aizynthfinder Public

    A tool for retrosynthetic planning

    Python 775 165

  2. REINVENT4 REINVENT4 Public

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

    Python 669 194

  3. maize maize Public

    A graph-based workflow manager for computational chemistry pipelines

    Python 68 6

  4. maize-contrib maize-contrib Public

    Contributed and additional nodes for maize

    Python 20 9

Repositories

Showing 10 of 47 repositories
  • PepINVENT Public
    MolecularAI/PepINVENT’s past year of commit activity
    Python 59 Apache-2.0 7 5 0 Updated Jan 23, 2026
  • 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 669 Apache-2.0 194 1 1 Updated Jan 21, 2026
  • multiaiz Public

    Multi-target synthesis planning with AiZynthFinder

    MolecularAI/multiaiz’s past year of commit activity
    Python 1 MIT 0 0 0 Updated Jan 16, 2026
  • aizynthfinder Public

    A tool for retrosynthetic planning

    MolecularAI/aizynthfinder’s past year of commit activity
    Python 775 MIT 165 5 7 Updated Dec 9, 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 85 Apache-2.0 18 2 1 Updated Dec 9, 2025
  • smartsrx Public

    The home of the SMARTS-RX project

    MolecularAI/smartsrx’s past year of commit activity
    Python 18 Apache-2.0 2 2 0 Updated Nov 14, 2025
  • QSARtuna Public
    MolecularAI/QSARtuna’s past year of commit activity
    Jupyter Notebook 12 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 20 Apache-2.0 9 3 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
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