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Expand metadata support for enrichment #483

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Zethson opened this issue Jan 4, 2024 · 2 comments
Closed
4 tasks

Expand metadata support for enrichment #483

Zethson opened this issue Jan 4, 2024 · 2 comments
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enhancement New feature or request

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@Zethson
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Zethson commented Jan 4, 2024

Description of feature

We added lots of support to fetch metadata and the ability to enrich for Drugs (https://pertpy.readthedocs.io/en/latest/tutorials/notebooks/enrichment.html). However, for the general enrichment (currently only implemented for drugs), the metadata need to be in a specific format and stored in a specific slot (I assume).

The goal of this issue is to

  • Explore and decide which other metadata we could enrich for (already available in pertpy and potentially missing)
  • Store the metadata in such a way that the single enrichment function can enrich for the metadata that we deem worthy
  • If this works well, we should also decouple the metadata call and how it's used in the scoring function. Currently, it implicitly uses the chembl metadata
  • Update the docstrings, tutorials etc
@Zethson Zethson added the enhancement New feature or request label Jan 4, 2024
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@Zethson
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Zethson commented Apr 6, 2024

@wxicu we need at least a mention of this in the tutorials!

@Zethson Zethson closed this as completed Apr 6, 2024
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