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igashov / RetroBridge

RetroBridge: Markov Bridge Model for Retrosynthesis Planning
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Generating SMILES without Chirality Information #4

Open Jesse-zjx opened 1 month ago

Jesse-zjx commented 1 month ago

I'd like to express my gratitude for your outstanding work on this project. It has been incredibly helpful in my research.

However, I noticed that the generated SMILES strings do not include chirality information, which makes them somewhat inconsistent with uspto-50k test set.

Could you please provide some guidance on how to generate SMILES strings with the appropriate chirality information? I would like to eval the results with Chem.MolToSmiles(mol, isomericSmiles=True).

Again, thank for your outstanding work~

arneschneuing commented 1 week ago

Hi @Jesse-zjx, thanks for your message and sorry for the slow response. Unfortunately, I'm afraid this is not possible because we never used chirality information in this project.