licheng-xu-echo/RXNGraphormer
Official implementation of "A unified pre-trained deep learning framework for cross-task reaction performance prediction and synthesis planning"
This tool helps chemists and material scientists predict outcomes and plan syntheses for chemical reactions. You input chemical structures and reaction conditions, and it predicts properties like yield, regioselectivity, or enantioselectivity, or suggests precursors for a desired product (retrosynthesis) or products from given reactants (forward synthesis). It's designed for researchers needing to efficiently explore and optimize reaction pathways.
Available on PyPI.
Use this if you are a chemist or chemical engineer who needs to quickly evaluate potential reaction outcomes or design synthetic routes for new molecules without extensive lab work.
Not ideal if you need to simulate complex reaction mechanisms at an atomic level or require detailed quantum mechanical analysis of reaction intermediates.
Stars
35
Forks
10
Language
Jupyter Notebook
License
MIT
Category
Last pushed
Jan 07, 2026
Commits (30d)
0
Dependencies
68
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