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125

558

mit

29

A tool for retrosynthetic planning

astrazeneca cheminformatics neural-networks chemical-reactions reaction-informatics monte-carlo-tree-search

Created 2020-06-11

136 commits to master branch, last one 28 days ago

108

333

apache-2.0

21

This repository has no description...

astrazeneca denovo-design cheminformatics neural-networks transfer-learning reinforcement-learning

This repository has been archived (exclude archived)

Created 2020-03-17

70 commits to master branch, last one 8 months ago

60

262

apache-2.0

21

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

ai ml chemistry astrazeneca drug-design deep-learning denovo-design generative-ai drug-discovery cheminformatics neural-networks transfer-learning molecule-generation reinforcement-learning

Created 2023-10-20

127 commits to main branch, last one 2 months ago

57

146

mit

13

This repository has no description...

astrazeneca denovo-design cheminformatics neural-networks jupyter-notebook transfer-learning reinforcement-learning

This repository has been archived (exclude archived)

Created 2020-04-06

54 commits to master branch, last one 2 years ago

30

100

apache-2.0

6

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

astrazeneca denovo-design chemoinformatics jupyter-notebook molecular-docking reinforcement-learning

This repository has been archived (exclude archived)

Created 2021-08-02

10 commits to master branch, last one about a year ago