hgraph2graph

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Cant kekulize molecule while running get_vocab.py

4

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 : I've tried going to the respective line in...

rogerthat-0420

Hi, I know this repo is under few maintenance, but I'm still wondering how to support dative bonds in it. The version of RDKIT used by the author, namely 2019.03.4,...

Daniel-ChenJH

Could someone please explain the purpose of this part of the code in mol_graph.py? What is the uncertainty here and what is the issue that is being solved?

rogerthat-0420