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dhimmel / drugbank

User-friendly extensions of the DrugBank database
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How to extract DDI and SMILES? #11

Open Savant-HO opened 1 year ago

Savant-HO commented 1 year ago

Hello, can you help me? I'm a junior and recently working on a DDI project. How to extract each drugs' drug-drug interaction and their SMILES ? Thank you!

dhimmel commented 1 year ago

Looking at parse.ipynb, I think we only extract the InChI chemical structure and not SMILES. You could see if a similar xpath query is able to retrieve the SMILES or you could convert InChI to SMILES>

How to extract each drugs' drug-drug interaction

You can check if the interactions are available in the raw XML data. This is not a project where we're actively adding new features, so if you'd like to contribute this feature to the repo, you will have to take the lead.

Savant-HO commented 1 year ago

Got it! Thank you for your timely response and guidance! It's very helpful to me. Let me ask another question: How can the obtained drug-drug interactions be classified into different events?