AstraZeneca - Molecular AI
Software from the Molecular AI department at AstraZeneca R&D
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- 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 - thianthrenation_prediction Public
Hybrid QM/ML workflow for predicting the reaction outcome of aromatic C-H thianthrenation reactions
MolecularAI/thianthrenation_prediction’s past year of commit activity - SMILES-RL Public archive
MolecularAI/SMILES-RL’s past year of commit activity - TorchMMFF94 Public
MolecularAI/TorchMMFF94’s past year of commit activity - Chemformer Public
MolecularAI/Chemformer’s past year of commit activity - 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 - 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
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