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wengong-jin / hgraph2graph

Hierarchical Generation of Molecular Graphs using Structural Motifs
MIT License
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Cant kekulize molecule while running get_vocab.py #52

Open rogerthat-0420 opened 2 months ago

rogerthat-0420 commented 2 months ago

while running get_vocab.py on an experiment dataset of the first 40 lines in data/chembl/all.txt , i get the following error message :

Screenshot 2024-07-07 at 12 26 50 AM

I've tried going to the respective line in chem_utils.py and checking it out, but everything seems to be fine there. What could be the issue?

hasaki321 commented 1 month ago

I have the same problem as you while following the guide in the README. My enviorment: Python 3.9.17 rdkit 2023.03.2 networkx 2.8.7 torch 2.0.1