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futianfan
(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
Hi! I'm very interesting in your works. I would like to reproduce your results but I have a problem when I run vocabulary.py error :"rdkit.Chem.rdchem.KekulizeException: Can't kekulize mol. Unkekulized atoms:...
Hello, I encountered an issue while running the denovo.py script. Specifically, I received the following error message: bondtype_frag = fragment_mol.GetBondBetweenAtoms(v_idx, v1_idx).GetBondType() AttributeError: 'NoneType' object has no attribute 'GetBondType' Due to...
