Skip to content

Navigation Menu

MolecularAI

Explore
For
- Enterprise
- Teams
- Startups
- Education
By Solution
Resources
- GitHub Sponsors
  Fund open source developers
- The ReadME Project
  GitHub community articles
Repositories
Pricing

Search code, repositories, users, issues, pull requests...

Search

Clear

Search syntax tips

Provide feedback

We read every piece of feedback, and take your input very seriously.

Include my email address so I can be contacted

Saved searches

Use saved searches to filter your results more quickly

Name

Query

To see all available qualifiers, see our documentation.

You signed in with another tab or window. Reload to refresh your session. You signed out in another tab or window. Reload to refresh your session. You switched accounts on another tab or window. Reload to refresh your session.

Dismiss alert

AstraZeneca - Molecular AI

Software from the Molecular AI department at AstraZeneca R&D

Overview
Repositories
Projects
Packages
People

More

Overview
Repositories
Projects
Packages
People

Pinned

aizynthfinder aizynthfinder Public

A tool for retrosynthetic planning

Python 533 124
REINVENT4 REINVENT4 Public

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

Python 218 51
maize maize Public

A graph-based workflow manager for computational chemistry pipelines

Python 19 1

Repositories

Type

Select type

All Public Sources Forks Archived Mirrors Templates

Language

Select language

All Jupyter Notebook Python Rich Text Format

Sort

Select order

Last updated Name Stars

Showing 10 of 38 repositories

aizynthtrain Public
Tools to train synthesis prediction models

Python 22 Apache-2.0 6 2 0 Updated Apr 28, 2024
REINVENT4 Public
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Python 218 Apache-2.0 51 5 0 Updated Apr 27, 2024
SMILES-RL Public

Python 12 Apache-2.0 4 0 0 Updated Apr 24, 2024
QSARtuna Public
QSARtuna: QSAR model building with the optuna framework

Jupyter Notebook 44 7 2 0 Updated Apr 24, 2024
reaction-graph-link-prediction Public

Python 4 Apache-2.0 0 0 0 Updated Apr 18, 2024
reinforcement-learning-active-learning Public

Python 1 Apache-2.0 0 0 0 Updated Apr 15, 2024
Chemformer Public

Python 178 Apache-2.0 33 3 0 Updated Apr 15, 2024
reaction_utils Public
Utilities for working with datasets of chemical reactions, reaction templates and template extraction.

Python 51 Apache-2.0 7 1 0 Updated Mar 14, 2024
transformer_rl Public
Evaluation of Reinforcement Learning in Transformer-based Molecular Design

Python 2 Apache-2.0 0 0 0 Updated Mar 11, 2024
aizynthfinder Public
A tool for retrosynthetic planning

Python 533 MIT 124 5 4 Updated Jan 30, 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.

Top languages

Loading…

Most used topics

astrazeneca cheminformatics denovo-design reinforcement-learning neural-networks

Footer

© 2024 GitHub, Inc.

Footer navigation

Terms
Privacy
Security
Status
Docs
Contact

You can’t perform that action at this time.