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microsoft / syntheseus

Package for Retrosynthetic Planning
https://microsoft.github.io/syntheseus/
MIT License
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Tutorials of MCTS or Retro* for single retro synthesis model 【Help wanted】 #64

Closed zw-SIMM closed 6 months ago

zw-SIMM commented 7 months ago

I have noted that you provided the use of AndOr_BreadthFirstSearch in 1- end to end retrosynthesis with a toy model.ipynb and reproduced PaRoutes in 2a- advanced algorithms on PaRoutes.ipynb.

Could you provide an example of using Retro* or MCTS for template-free models like Root-Aligned? Many Thanks.

AustinT commented 7 months ago

I have noted that you provided the use of AndOr_BreadthFirstSearch in 1- end to end retrosynthesis with a toy model.ipynb and reproduced PaRoutes in 2a- advanced algorithms on PaRoutes.ipynb.

Could you provide an example of using Retro* or MCTS for template-free models like Root-Aligned? Many Thanks.

Hello @zw-SIMM. You can put one of the template free models into the syntheseus wrapper class here: https://github.com/microsoft/syntheseus/blob/main/syntheseus/reaction_prediction/utils/syntheseus_wrapper.py

However, as mentioned in #58 we are in the process of making this simpler, and in the upcoming v0.4.0 release you will be able to directly put the template-free models into the algorithms without a wrapper class. I hope this release will be available in 1 week or so.

zw-SIMM commented 7 months ago

Thanks again for your nice reply! Great work!! Really Learn a lot!!!

kmaziarz commented 7 months ago

We're still working towards the simplification mention by Austin, but in the meantime, this tutorial shows explicitly how to use the wrapper class. Hope this helps and let us know if you run into any issues.

zw-SIMM commented 7 months ago

We're still working towards the simplification mention by Austin, but in the meantime, this tutorial shows explicitly how to use the wrapper class. Hope this helps and let us know if you run into any issues.

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