vsomnath/graphretro
Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)
This project helps synthetic chemists predict the starting materials (reactants) needed to create a desired product molecule. You provide a chemical product as input, and it outputs the probable reactant molecules required for a single-step synthesis. This tool is designed for chemists and researchers in drug discovery or materials science.
No commits in the last 6 months.
Use this if you need to quickly determine plausible precursors for a specific chemical compound in a retrosynthesis planning workflow.
Not ideal if you need to plan multi-step synthesis pathways or require a tool with a graphical user interface.
Stars
58
Forks
14
Language
Python
License
MIT
Category
Last pushed
Jun 29, 2023
Commits (30d)
0
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