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yuqianghan / editretro

Retrosynthesis Prediction with an Iterative String Editing Model
MIT License
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how to use code like in the paper on multi-step retrosynthesis ? #3

Closed thegodone closed 2 months ago

thegodone commented 2 months ago

In the paper you mentioned and shown results on retrosynthesis route design. EditRetro demonstrates practical utility in multi-step synthesis planning To assess the practical utility of our one-step prediction method in synthesis planning, we extend EditRetro, which was trained on the USPTO-50K dataset, to enable the design of complete chemical pathways through sequential retrosynthetic predictions.

Could you provide a code and instruction to run a single step retrosynthesis without reactant (tgt) but only product (src) ?

thegodone commented 2 months ago

I found by myself but this is very tricky, for the one that are at this stage, you need to use the data & model align to interactive model.

yuqianghan commented 2 months ago

Thank you for your interest in our work. We have provided the necessary scripts in the interactive folder. To generate candidates, simply place the product SMILES in the _input_product.txt file and update the model_path variable to point to the desired model checkpoint file. Then, run the script using the command sh interactive/interactive_gen.sh_. You can also modify various parameters within the script to generate different sets of candidates.

thegodone commented 2 months ago

great I came to the almost same conclusion. Thanks for the other users ;-)