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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 639 140

  2. REINVENT4 Public

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

    Python 441 111

  3. maize Public

    A graph-based workflow manager for computational chemistry pipelines

    Python 45 3

  4. QSARtuna Public

    QSARtuna: QSAR model building with the optuna framework

    Jupyter Notebook 115 17

Repositories

Showing 10 of 40 repositories
  • PepINVENT Public
    Python 13 Apache-2.0 1 3 0 Updated Mar 20, 2025
  • REINVENT4 Public

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

    Python 441 Apache-2.0 111 0 1 Updated Mar 11, 2025
  • route-distances Public

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

    Python 21 MIT 5 0 1 Updated Mar 4, 2025
  • aizynthfinder Public

    A tool for retrosynthetic planning

    Python 639 MIT 140 4 4 Updated Jan 8, 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
  • SMILES-RL Public
    Python 18 Apache-2.0 6 0 0 Updated Dec 4, 2024
  • uq4dd Public

    UQ4DD: Uncertainty Quantification for Drug Discovery

    Python 5 Apache-2.0 0 0 0 Updated Nov 14, 2024
  • QSARtuna Public

    QSARtuna: QSAR model building with the optuna framework

    Jupyter Notebook 115 Apache-2.0 17 4 0 Updated Oct 25, 2024
  • maize-contrib Public

    Contributed and additional nodes for maize

    Python 14 Apache-2.0 6 1 0 Updated Oct 23, 2024
  • maize Public

    A graph-based workflow manager for computational chemistry pipelines

    Python 45 Apache-2.0 3 2 0 Updated Oct 23, 2024
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