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View Code? Open in Web Editor NEW(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
Hi @futianfan, interesting work! I am trying to get the result in Figure 3, is it possible to share the script? Thx.
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: 23"
Could you help me please ?
can you release your pretain model(pkl)?
thanks
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 this bug, I can't reproduce the result in the paper. Could you please help me troubleshoot this problem? Any guidance on what might be causing this error and how to fix it would be greatly appreciated.
Thank you!
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