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datamol-io / molfeat

molfeat - the hub for all your molecular featurizers
https://molfeat.datamol.io
Apache License 2.0
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AC Suite #97

Open cmvcordova opened 3 months ago

cmvcordova commented 3 months ago

Details

Hey fellas,

I made a project with Lightning + Hydra integration, to train models that capture Activity Cliff relationships.

https://github.com/cmvcordova/acsuite

As part of its multiple training schemes, it currently uses molfeat's MoleculeTransformer to generate ECFPs from SMILES and integrates the features directly in a Lightning module and associated training loop. The MoleculeTransformer can be passed with custom parameters to the Pytorch dataset, so with a little elbow grease it could potentially support most of the molfeat featurizers. I'd be willing to work out the integration if the project garnered any interest. I'll keep you fellas posted.

Back when I started you guys were very responsive, which gave me the confidence to integrate molfeat into my project! Thanks for the great work.

maclandrol commented 3 months ago

Thanks @cmvcordova ! I will make a PR and add it to the list of project from the community.