Convert trained sklearn model to QSARTuna model.

MolecularAI / QSARtuna

QSARtuna: QSAR model building with the optuna framework

https://molecularai.github.io/QSARtuna/

Apache License 2.0

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Convert trained sklearn model to QSARTuna model. #26

Closed JanoschMenke closed 1 month ago

JanoschMenke commented 3 months ago

Hey,

is there an easy way to convert an existing sklearn model into a QSARTuna model. I guess I would have to load the model file as well as the parameters for the input descriptors.

Best

halx commented 2 months ago

Yes, it would be good to have an answer to this question and explain this in the README @lewismervin1 @alexvoronov .

lewismervin1 commented 1 month ago

Hi @halx and @JanoschMenke,

QSARtuna 3.1.4 now has a convert CLI and notebook function to perform conversion of sklearn like models to QSARtuna models. More information is in the README and Notebook. Let me know if you have any questions

halx commented 1 month ago

Many thanks, Lewis.

lewismervin1 commented 1 month ago

@JanoschMenke hope this helps- let me know if you have any feedback on the convert functions

lewismervin1 commented 1 month ago

@JanoschMenke I will close this issue now since I hope this solved your issue

JanoschMenke commented 4 weeks ago

Hi sorry yes thanks a lot for addressing this issue.