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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 673 143

  2. REINVENT4 REINVENT4 Public

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

    Python 489 130

  3. maize maize Public

    A graph-based workflow manager for computational chemistry pipelines

    Python 52 3

  4. QSARtuna QSARtuna Public

    QSARtuna: QSAR model building with the optuna framework

    Jupyter Notebook 126 18

Repositories

Showing 10 of 43 repositories
  • 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 0 Apache-2.0 0 0 0 Updated Jun 3, 2025
  • Reinvent Public archive
    MolecularAI/Reinvent’s past year of commit activity
    Python 353 Apache-2.0 110 1 0 Updated May 24, 2025
  • aizynthmodels Public

    Repository for training, evaluating and using synthesis prediction models

    MolecularAI/aizynthmodels’s past year of commit activity
    Python 2 Apache-2.0 0 0 0 Updated May 23, 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 72 Apache-2.0 15 1 1 Updated May 21, 2025
  • SMILES-RL Public archive
    MolecularAI/SMILES-RL’s past year of commit activity
    Python 18 Apache-2.0 6 0 0 Updated May 15, 2025
  • TorchMMFF94 Public
    MolecularAI/TorchMMFF94’s past year of commit activity
    Python 6 Apache-2.0 0 0 0 Updated Apr 17, 2025
  • aizynthfinder Public

    A tool for retrosynthetic planning

    MolecularAI/aizynthfinder’s past year of commit activity
    Python 673 MIT 143 4 5 Updated Apr 11, 2025
  • Chemformer Public
    MolecularAI/Chemformer’s past year of commit activity
    Python 248 Apache-2.0 48 5 0 Updated Apr 8, 2025
  • route-distances Public

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

    MolecularAI/route-distances’s past year of commit activity
    Python 21 MIT 5 0 1 Updated Apr 7, 2025
  • uq4dd Public

    UQ4DD: Uncertainty Quantification for Drug Discovery

    MolecularAI/uq4dd’s past year of commit activity
    Python 9 Apache-2.0 0 0 0 Updated Mar 31, 2025
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