Comments (2)
Hi, thanks for your interest in our work.
utils/data_loader_mol.py
is based on the code of GraphEBM and we made minor modifications to the code, and we’re sorry if there’s some confusion because of this.
First of all, we don’t utilize virtual nodes unlike GraphEBM, so we don’t need the last element of x
. You can actually just remove the virtual node part altogether.
Also, the last element of adj
is not for aromatic bonds, but for virtual edges as explained in GraphEBM. In GraphEBM and our work, all molecules are kekulized, so there are no aromatic bonds. And we do not utilize virtual edges.
Hope this clarifies your questions.
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Thanks for your prompt reply!
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