hello-maker/JTVAE_Python3

rdkit.Chem.rdchem.KekulizeException: Can't kekulize mol.

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TryLittleHarder commented

Hi! I tried to run molvae/pretrain.py, but got this error rdkit.Chem.rdchem.KekulizeException: Can't kekulize mol. Unkekulized atoms: 4.

hello-maker commented

Hi!
I apologize for my late reply.
I think it would be better to use "JunctionTreeVAE" ( https://github.com/hello-maker/JunctionTreeVAE ) repository than to use "JTVAE_Python3"repository.
In the repository "JunctionTreeVAE", the problem you mentioned will be solved.\

Thank you!! :)