AstraZeneca - Molecular AI

Software from the Molecular AI department at AstraZeneca R&D

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aizynthfinderaizynthfinderPublic
A tool for retrosynthetic planning
Python 634 140
REINVENT4REINVENT4Public
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Python 436 110
maizemaizePublic
A graph-based workflow manager for computational chemistry pipelines
Python 45 3
QSARtunaQSARtunaPublic
QSARtuna: QSAR model building with the optuna framework
Jupyter Notebook 115 17

Repositories

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