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openkinome / experiments-binding-affinity

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Experiments template #29

Closed t-kimber closed 3 years ago

t-kimber commented 3 years ago

In order to have the ligand-based models running, the groups have to be imported per kinase, e.g. O60674__pIC50Measurement.parquet and not pIC50Measurement.parquet as in the kinase-informed setting.

Important

1 . This changes the notebook template, which affects the model in the kinase-informed setting.

  1. The notebooks still don't run until the end because of lack of data points (we are using a subsample of chembl of 1k points): some metrics cannot be computed and therefore the notebook fails.
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schallerdavid commented 3 years ago

Hey Talia, also seeing a merge conflict here.

t-kimber commented 3 years ago

@schallerdavid , this time it's ready! Feel free to merge if you approve :)