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zaixizhang / MGSSL

Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"
Apache License 2.0
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About kekule #13

Open wlgcqh opened 8 months ago

wlgcqh commented 8 months ago 
def get_smiles(mol): 
    return Chem.MolToSmiles(mol, kekuleSmiles=True)  
smiles = Chem.MolFragmentToSmiles(mol, atoms, kekuleSmiles=True)

Why does reading smiles require kekule format? Is it possible not to use kekule format?

zaixizhang commented 5 months ago

Hi, Thanks for your interest in our work! By transforming molecules into kekule format, it becomes easier to extract motifs.

Bests,