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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 891 182

  2. REINVENT4 REINVENT4 Public

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

    Python 854 230

  3. maize maize Public

    A graph-based workflow manager for computational chemistry pipelines

    Python 83 8

  4. maize-contrib maize-contrib Public

    Contributed and additional nodes for maize

    Python 23 11

Repositories

Showing 10 of 53 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 854 Apache-2.0 230 3 4 Updated Sep 2, 2026
  • flow_matching_rl Public
    MolecularAI/flow_matching_rl's past year of commit activity
    Python 4 Apache-2.0 1 0 0 Updated Aug 27, 2026
  • smartsrx Public

    The home of the SMARTS-RX project

    MolecularAI/smartsrx's past year of commit activity
    Python 39 Apache-2.0 2 1 0 Updated Aug 19, 2026
  • smartreact Public
    MolecularAI/smartreact's past year of commit activity
    Python 28 Apache-2.0 2 0 0 Updated Aug 12, 2026
  • 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 3 Apache-2.0 0 1 0 Updated Jul 22, 2026
  • rcsb-enrichment Public

    A CLI tool that enriches a CSV of PDB IDs with RCSB/PDBe structure quality metrics, related entries, known binders, and ligand binding quality scores.

    MolecularAI/rcsb-enrichment's past year of commit activity
    Python 3 Apache-2.0 0 0 0 Updated Jul 6, 2026
  • QSARtuna Public
    MolecularAI/QSARtuna's past year of commit activity
    Jupyter Notebook 29 5 5 0 Updated Jun 30, 2026
  • atom-bond-featurizer Public

    A Python package for the calculation of features and descriptors for atoms and bonds in molecules.

    MolecularAI/atom-bond-featurizer's past year of commit activity
    Python 35 Apache-2.0 2 0 0 Updated Jun 29, 2026
  • 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 100 Apache-2.0 22 3 1 Updated Apr 13, 2026
  • aizynthfinder Public

    A tool for retrosynthetic planning

    MolecularAI/aizynthfinder's past year of commit activity
    Python 891 MIT 182 3 6 Updated Apr 13, 2026
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