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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 589 135

  2. REINVENT4 REINVENT4 Public

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

    Python 356 89

  3. maize maize Public

    A graph-based workflow manager for computational chemistry pipelines

    Python 39 3

  4. QSARtuna QSARtuna Public

    QSARtuna: QSAR model building with the optuna framework

    Jupyter Notebook 101 15

Repositories

Showing 10 of 38 repositories
  • 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 356 Apache-2.0 89 2 0 Updated Nov 5, 2024
  • QSARtuna Public

    QSARtuna: QSAR model building with the optuna framework

    MolecularAI/QSARtuna’s past year of commit activity
    Jupyter Notebook 101 Apache-2.0 15 1 0 Updated Oct 25, 2024
  • maize-contrib Public

    Contributed and additional nodes for maize

    MolecularAI/maize-contrib’s past year of commit activity
    Python 7 Apache-2.0 5 0 0 Updated Oct 23, 2024
  • maize Public

    A graph-based workflow manager for computational chemistry pipelines

    MolecularAI/maize’s past year of commit activity
    Python 39 Apache-2.0 3 1 0 Updated Oct 23, 2024
  • 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 65 Apache-2.0 12 1 1 Updated Oct 16, 2024
  • reaction-graph-link-prediction Public
    MolecularAI/reaction-graph-link-prediction’s past year of commit activity
    Python 10 Apache-2.0 3 0 0 Updated Sep 30, 2024
  • exahustive_search_mol2mol Public
    MolecularAI/exahustive_search_mol2mol’s past year of commit activity
    Python 11 Apache-2.0 1 1 0 Updated Sep 27, 2024
  • Chemformer Public
    MolecularAI/Chemformer’s past year of commit activity
    Python 213 Apache-2.0 36 5 0 Updated Sep 2, 2024
  • 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 20 MIT 5 0 1 Updated Aug 21, 2024
  • PaRoutes Public

    Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.

    MolecularAI/PaRoutes’s past year of commit activity
    Python 70 Apache-2.0 9 0 0 Updated Aug 5, 2024
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