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ltz0120 / Fast_Graph_Generation_via_Spectral_Diffusion

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from utils.smile_to_graph import GGNNPreprocessor #2

Open sustech-lz opened 4 months ago

sustech-lz commented 4 months ago

Hi, It seems that a file is missing utils.smile_to_graph

Ripper346 commented 4 months ago

Hi, you can find that file and other missing files here: https://github.com/harryjo97/GDSS/blob/master/utils/smile_to_graph.py. I have found that they basically extended that code. However, I am increasingly convinced that the code for molecules is almost completely missing in this repo, and they don't answer emails or issues.

sustech-lz commented 4 months ago

Thanks very much for your reply. May I ask you a question? Can we use our own database, including adjacency matrices, to train this network? Does this project fully support us in doing so?

Ripper346 commented 4 months ago

I don't know in which form your dataset is, so I don't know. I'm just a user like you of this. I was able to run the code for other non-molecular datasets, like sbm, planar and DD without any issues. The issues for me are all in QM9 and zinc that I am not able to run them with any configuration.

If I remember correctly, the datasets files are a networkx graphs list, but you should just open one and check because I'm like 20% sure of this sentence.