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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 565 128

  2. REINVENT4 REINVENT4 Public

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

    Python 291 67

  3. maize maize Public

    A graph-based workflow manager for computational chemistry pipelines

    Python 31 1

  4. QSARtuna QSARtuna Public

    QSARtuna: QSAR model building with the optuna framework

    Jupyter Notebook 85 15

Repositories

Showing 10 of 39 repositories
  • Chemformer Public
    MolecularAI/Chemformer’s past year of commit activity
    Python 200 Apache-2.0 35 3 0 Updated Aug 15, 2024
  • 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 291 Apache-2.0 67 2 0 Updated Aug 14, 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 63 Apache-2.0 11 1 0 Updated Aug 13, 2024
  • QSARtuna Public

    QSARtuna: QSAR model building with the optuna framework

    MolecularAI/QSARtuna’s past year of commit activity
    Jupyter Notebook 85 15 2 0 Updated Aug 5, 2024
  • PaRoutes Public

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

    MolecularAI/PaRoutes’s past year of commit activity
    Python 68 Apache-2.0 6 0 0 Updated Aug 5, 2024
  • exahustive_search_mol2mol Public
    MolecularAI/exahustive_search_mol2mol’s past year of commit activity
    Python 0 Apache-2.0 0 0 0 Updated Jul 26, 2024
  • reaction-graph-link-prediction Public
    MolecularAI/reaction-graph-link-prediction’s past year of commit activity
    Python 7 Apache-2.0 1 0 0 Updated Jun 18, 2024
  • aizynthfinder Public

    A tool for retrosynthetic planning

    MolecularAI/aizynthfinder’s past year of commit activity
    Python 565 MIT 128 7 4 Updated Jun 3, 2024
  • aizynthtrain Public

    Tools to train synthesis prediction models

    MolecularAI/aizynthtrain’s past year of commit activity
    Python 21 Apache-2.0 7 2 0 Updated May 29, 2024
  • pysmilesutils Public

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

    MolecularAI/pysmilesutils’s past year of commit activity
    Python 71 Apache-2.0 18 0 1 Updated May 23, 2024
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