wengong-jin / icml18-jtnn

Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
MIT License
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Questions on Spanning Tree #55

Closed ChampagneLee closed 4 years ago

ChampagneLee commented 4 years ago

Hi, I am confused about two things and need your help. First, why use a minimum spanning tree? I think after adding the intersecting atom, the circle will be avoided. It seems unnecessary to use spanning tree. Second, in chemutil.py file, it seems that the weight of the edge containing the intersecting atom is set to 1, and it will be 99 before sending it to the minimum spanning tree function. Is the weight right?

ChampagneLee commented 4 years ago

ok, done.