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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 557 125

  2. REINVENT4 REINVENT4 Public

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

    Python 261 60

  3. maize maize Public

    A graph-based workflow manager for computational chemistry pipelines

    Python 25 1

Repositories

Showing 10 of 38 repositories
  • reaction-graph-link-prediction Public
    MolecularAI/reaction-graph-link-prediction’s past year of commit activity
    Python 6 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 557 MIT 125 5 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 6 2 0 Updated May 29, 2024
  • Chemformer Public
    MolecularAI/Chemformer’s past year of commit activity
    Python 192 Apache-2.0 34 3 0 Updated May 29, 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 58 Apache-2.0 7 1 0 Updated May 27, 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 70 Apache-2.0 18 0 1 Updated May 23, 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 261 Apache-2.0 60 3 0 Updated Apr 27, 2024
  • SMILES-RL Public
    MolecularAI/SMILES-RL’s past year of commit activity
    Python 13 Apache-2.0 5 0 0 Updated Apr 24, 2024
  • QSARtuna Public

    QSARtuna: QSAR model building with the optuna framework

    MolecularAI/QSARtuna’s past year of commit activity
    Jupyter Notebook 51 11 2 0 Updated Apr 24, 2024
  • reinforcement-learning-active-learning Public
    MolecularAI/reinforcement-learning-active-learning’s past year of commit activity
    Python 3 Apache-2.0 1 1 0 Updated Apr 15, 2024
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