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 605 136

  2. REINVENT4 REINVENT4 Public

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

    Python 388 97

  3. maize maize Public

    A graph-based workflow manager for computational chemistry pipelines

    Python 41 3

  4. QSARtuna QSARtuna Public

    QSARtuna: QSAR model building with the optuna framework

    Jupyter Notebook 106 16

Repositories

Showing 10 of 40 repositories
  • 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 68 Apache-2.0 13 1 1 Updated Dec 20, 2024
  • PepINVENT Public
    MolecularAI/PepINVENT’s past year of commit activity
    Python 0 Apache-2.0 0 0 0 Updated Dec 17, 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 Dec 17, 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 388 Apache-2.0 97 2 0 Updated Dec 7, 2024
  • aizynthfinder Public

    A tool for retrosynthetic planning

    MolecularAI/aizynthfinder’s past year of commit activity
    Python 605 MIT 136 5 3 Updated Dec 5, 2024
  • SMILES-RL Public
    MolecularAI/SMILES-RL’s past year of commit activity
    Python 18 Apache-2.0 5 0 0 Updated Dec 5, 2024
  • uq4dd Public

    UQ4DD: Uncertainty Quantification for Drug Discovery

    MolecularAI/uq4dd’s past year of commit activity
    Python 1 Apache-2.0 0 0 0 Updated Nov 14, 2024
  • QSARtuna Public

    QSARtuna: QSAR model building with the optuna framework

    MolecularAI/QSARtuna’s past year of commit activity
    Jupyter Notebook 106 Apache-2.0 16 0 0 Updated Oct 25, 2024
  • maize-contrib Public

    Contributed and additional nodes for maize

    MolecularAI/maize-contrib’s past year of commit activity
    Python 10 Apache-2.0 5 1 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 41 Apache-2.0 3 1 0 Updated Oct 23, 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.

pFad - Phonifier reborn

Pfad - The Proxy pFad of © 2024 Garber Painting. All rights reserved.

Note: This service is not intended for secure transactions such as banking, social media, email, or purchasing. Use at your own risk. We assume no liability whatsoever for broken pages.


Alternative Proxies:

Alternative Proxy

pFad Proxy

pFad v3 Proxy

pFad v4 Proxy