/tools/graphretro
graphretro
vsomnath/graphretro
summary
GraphRetro is a tool designed for predicting retrosynthesis pathways using graph models. It employs a two-stage process to transform product molecules back to their reactants, making it useful for molecular design and synthesis planning.
description
Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)
topics
retrosynthesisgeometrygraph-neural-networkmachine-learningmoleculesneurips-2021
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