igashov / retrobridge Goto Github PK

Dear Author,
I am very interested in your work!
I am trying to replicate the results mentioned in this paper. Could you please confirm if the parameters provided in the [retrobridge.yaml] are the recommended ones for achieving the best results? Alternatively, do you have any other suggestions for parameter settings?
Thank you very much for your assistance!

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~

Dear Author,
I sincerely appreciate your great work!

Could you please check the following error, when I run the training code?
Please note that pytorch_lightning version installed is 2.2.0, as the same as in requirements.txt
Thank you very much!

Thank you for your excellent work!
When running the training codes, I found modules corresponding to from src.data.retrobridge_dataset import RetroBridgeDatasetInfos, RetroBridgeDataset are missed, could you offer the missing modules?