Skip to content
@MolecularAI

AstraZeneca - Molecular AI

Software from the Molecular AI department at AstraZeneca R&D

Pinned Loading

  1. aizynthfinder aizynthfinder Public

    A tool for retrosynthetic planning

    Python 561 126

  2. REINVENT4 REINVENT4 Public

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

    Python 270 64

  3. maize maize Public

    A graph-based workflow manager for computational chemistry pipelines

    Python 26 1

  4. QSARtuna QSARtuna Public

    QSARtuna: QSAR model building with the optuna framework

    Jupyter Notebook 76 14

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 270 Apache-2.0 64 4 0 Updated Jul 12, 2024
  • QSARtuna Public

    QSARtuna: QSAR model building with the optuna framework

    MolecularAI/QSARtuna’s past year of commit activity
    Jupyter Notebook 76 14 0 0 Updated Jul 9, 2024
  • 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 561 MIT 126 6 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 195 Apache-2.0 35 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 59 Apache-2.0 8 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 71 Apache-2.0 18 0 1 Updated May 23, 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
  • reinforcement-learning-active-learning Public
    MolecularAI/reinforcement-learning-active-learning’s past year of commit activity
    Python 4 Apache-2.0 1 0 0 Updated Apr 15, 2024
View all repositories

People

This organization has no public members. You must be a member to see who’s a part of this organization.

Most used topics

Loading…