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How to extract DDI and SMILES? #11

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Savant-HO opened this issue Mar 21, 2023 · 2 comments
Open

How to extract DDI and SMILES? #11

Savant-HO opened this issue Mar 21, 2023 · 2 comments

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@Savant-HO
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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
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dhimmel commented Mar 22, 2023

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
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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?

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