Closed 1004766790 closed 1 year ago
Hi, thanks for your feedback! Depending on the rdkit version and the smiles format, there may be warnings such as KekulizeException in the motif extraction process. However, they do not influence the proper working of code based on my experience.
But it's not a warning. The program won't work.
Dear author, I run the mol_tree.py to preprocess the dataset and generate clique.txt, but it throws the KekulizeException for molecules such as Cc1c(/C=C/c2cc(Br)ccn2)c(O)n2c(nc3ccccc32)c1C#N. I use the decomposition modules on other datsets, it make the same exceptions, can you update the code or give some advice?