/tools/Rxitect

Rxitect

jcathalina/Rxitect

10 stars4 forksPythonAdded February 4, 2026
summary

Rxitect is a de-novo drug design library that utilizes deep reinforcement learning and generative flow networks to create molecules with a focus on synthetic accessibility. It aims to improve the practicality of generated molecules by incorporating retrosynthesis-aware models into the design process.

description

A collection of deep reinforcement learning-based & GFlowNet drug molecule generators focused on generation of molecules using Graphs/SELFIES guided by modern retrosynthesis tools to increase synthetic accessibility of de-novo designed drugs.

topics

drug-discoveryreinforcement-learninggenerative-modelmulti-objective-optimizationdeep-learningrnnselfiessmilesgflownetmolecular-graphstransformersynthesizability

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