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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 791 168

  2. REINVENT4 REINVENT4 Public

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

    Python 693 198

  3. maize maize Public

    A graph-based workflow manager for computational chemistry pipelines

    Python 70 6

  4. maize-contrib maize-contrib Public

    Contributed and additional nodes for maize

    Python 21 9

Repositories

Showing 10 of 47 repositories
  • maize-contrib Public

    Contributed and additional nodes for maize

    MolecularAI/maize-contrib’s past year of commit activity
    Python 21 Apache-2.0 9 3 0 Updated Feb 18, 2026
  • maize Public

    A graph-based workflow manager for computational chemistry pipelines

    MolecularAI/maize’s past year of commit activity
    Python 70 Apache-2.0 6 6 0 Updated Feb 18, 2026
  • route-distances Public archive

    Tools and routines to calculate distances between synthesis routes and to cluster them.

    MolecularAI/route-distances’s past year of commit activity
    Python 28 MIT 6 0 1 Updated Feb 11, 2026
  • pysmilesutils Public archive

    Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)

    MolecularAI/pysmilesutils’s past year of commit activity
    Python 83 Apache-2.0 17 0 1 Updated Feb 11, 2026
  • aizynthtrain Public archive

    Tools to train synthesis prediction models

    MolecularAI/aizynthtrain’s past year of commit activity
    Python 29 Apache-2.0 12 3 0 Updated Feb 11, 2026
  • Chemformer Public archive
    MolecularAI/Chemformer’s past year of commit activity
    Python 284 Apache-2.0 52 9 2 Updated Feb 11, 2026
  • 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 91 Apache-2.0 19 1 1 Updated Feb 9, 2026
  • PepINVENT Public
    MolecularAI/PepINVENT’s past year of commit activity
    Python 62 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 693 Apache-2.0 198 2 1 Updated Jan 21, 2026
  • multiaiz Public

    Multi-target synthesis planning with AiZynthFinder

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