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sunlabuiuc / PyHealth

A Deep Learning Python Toolkit for Healthcare Applications.
https://pyhealth.readthedocs.io
MIT License
956 stars 207 forks source link

Bug in SafeDrug #259

Closed CodeNinjaja closed 8 months ago

CodeNinjaja commented 8 months ago

The program crashes when I run the SafeDrug for drug recommendation with the real MIMIC-III dataset. When I looked into the source code, I found the bug occurred in the function generate_molecule_info(), specifically, adjacency = Chem.GetAdjacencyMatrix(mol). https://github.com/sunlabuiuc/PyHealth/blob/5592d437abf6a06df7d41204cf56971f45e98a47/pyhealth/models/safedrug.py#L529C20-L529C20

I don't know what happened. Please provide some suggestions. Thank you. I provide a bug case here: smile = '[F-].[Na+]'

ycq091044 commented 8 months ago

Sorry, it seems the function works on my end. What is your rdkit version?

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CodeNinjaja commented 8 months ago

Sorry, it seems the function works on my end. What is your rdkit version?

image

My rdkit version is 2022.9.5. This may be due to the rdkit version, I will try another version. Thanks for your reply! 🙏