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@MolecularAI

AstraZeneca - Molecular AI

Software from the Molecular AI department at AstraZeneca R&D

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  1. aizynthfinderaizynthfinderPublic

    A tool for retrosynthetic planning

    Python 634 140

  2. REINVENT4REINVENT4Public

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

    Python 436 110

  3. maizemaizePublic

    A graph-based workflow manager for computational chemistry pipelines

    Python 45 3

  4. QSARtunaQSARtunaPublic

    QSARtuna: QSAR model building with the optuna framework

    Jupyter Notebook 115 17

Repositories

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Showing 10 of 40 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 436Apache-2.0 110 0 1 UpdatedMar 11, 2025
  • 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 21MIT 5 0 1 UpdatedMar 4, 2025
  • PepINVENT Public
    MolecularAI/PepINVENT’s past year of commit activity
    Python 10Apache-2.0 1 3 0 UpdatedJan 19, 2025
  • aizynthfinder Public

    A tool for retrosynthetic planning

    MolecularAI/aizynthfinder’s past year of commit activity
    Python 634MIT 140 4 4 UpdatedJan 8, 2025
  • 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 69Apache-2.0 13 1 1 UpdatedDec 20, 2024
  • SMILES-RL Public
    MolecularAI/SMILES-RL’s past year of commit activity
    Python 18Apache-2.0 6 0 0 UpdatedDec 4, 2024
  • uq4dd Public

    UQ4DD: Uncertainty Quantification for Drug Discovery

    MolecularAI/uq4dd’s past year of commit activity
    Python 4Apache-2.00 0 0 UpdatedNov 14, 2024
  • QSARtuna Public

    QSARtuna: QSAR model building with the optuna framework

    MolecularAI/QSARtuna’s past year of commit activity
    Jupyter Notebook 115Apache-2.0 17 4 0 UpdatedOct 25, 2024
  • maize-contrib Public

    Contributed and additional nodes for maize

    MolecularAI/maize-contrib’s past year of commit activity
    Python 14Apache-2.0 6 1 0 UpdatedOct 23, 2024
  • maize Public

    A graph-based workflow manager for computational chemistry pipelines

    MolecularAI/maize’s past year of commit activity
    Python 45Apache-2.0 3 2 0 UpdatedOct 23, 2024

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