Observation model

[t-kimber]

Description

This PR deals with the observation model implemented in kinoml (theory and implementation)

Todos

• [ ] check observation model in the api for all 4 measurement types (and measurement units)
  • [x] pIC50
  • [x] pKi
  • [x] pKd
  • [ ] %displ.
  • [x] adapt kinoml workflow (with theory and image)

Question

• Where should the explanation (the theory behind the observation model) live?

Status

• [ ] Ready to go

[t-kimber]

TO BE CHECKED!

In:

• https://github.com/openkinome/kinoml/blob/observation-model/kinoml/workflows/KinoML_workflow.ipynb,
• https://github.com/openkinome/kinoml/blob/observation-model/examples/ChEMBL.ipynb, if executing the optimization loop cell gives the following error RuntimeError: Found dtype Double but expected Float, add y = y.float()right before y = y.reshape(prediction.shape).

[jaimergp]

RuntimeError: Found dtype Double but expected Float

This should be fixed by last commits.