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@MolecularAI

AstraZeneca - Molecular AI

Software from the Molecular AI department at AstraZeneca R&D

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  1. aizynthfinder Public

    A tool for retrosynthetic planning

    Python 647 142

  2. REINVENT4 Public

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

    Python 469 118

  3. maize Public

    A graph-based workflow manager for computational chemistry pipelines

    Python 50 3

  4. QSARtuna Public

    QSARtuna: QSAR model building with the optuna framework

    Jupyter Notebook 121 17

Repositories

Showing 10 of 41 repositories
  • TorchMMFF94 Public
    Python 1 Apache-2.0 0 0 0 Updated Apr 17, 2025
  • aizynthfinder Public

    A tool for retrosynthetic planning

    Python 647 MIT 142 3 5 Updated Apr 11, 2025
  • Chemformer Public
    Python 239 Apache-2.0 47 7 0 Updated Apr 8, 2025
  • route-distances Public

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

    Python 21 MIT 5 0 1 Updated Apr 7, 2025
  • uq4dd Public

    UQ4DD: Uncertainty Quantification for Drug Discovery

    Python 6 Apache-2.0 0 0 0 Updated Mar 31, 2025
  • REINVENT4 Public

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

    Python 469 Apache-2.0 118 1 0 Updated Mar 30, 2025
  • maize-contrib Public

    Contributed and additional nodes for maize

    Python 14 Apache-2.0 8 2 0 Updated Mar 27, 2025
  • maize Public

    A graph-based workflow manager for computational chemistry pipelines

    Python 50 Apache-2.0 3 3 0 Updated Mar 27, 2025
  • PepINVENT Public
    Python 23 Apache-2.0 1 4 0 Updated Mar 20, 2025
  • reaction_utils Public

    Utilities for working with datasets of chemical reactions, reaction templates and template extraction.

    Python 71 Apache-2.0 13 1 1 Updated Dec 20, 2024
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