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vsomnath / graphretro

Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)
https://arxiv.org/abs/2006.07038
MIT License
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Reactant generation from product #3

Closed ignaczgerg closed 1 year ago

ignaczgerg commented 1 year ago

Hi! Is there a script to generate reactants from products? E.g. if I have a list of products, how can I generate the reactants from it? Thanks!

vsomnath commented 1 year ago

Hi,

I think this script should be useful for you - https://github.com/vsomnath/graphretro/blob/main/scripts/eval/single_edit_lg.py

It takes the products from a CSV file, and predicts their reactants.

Best, Vignesh

ignaczgerg commented 1 year ago

Hi, Thanks! I made some tweeking in the single_edit_lg.py script and I was able to save them into a CSV as well. Thanks for the quick response!