LPDI-EPFL / masif

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.
Apache License 2.0
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Incorporation of cofactors #58

Open jadeshi opened 1 year ago

jadeshi commented 1 year ago

Hi, Wondering if it would be straightforward to allow for non-protein cofactors to be considered in addition to the protein components when, for instance, predicting a new interface using masif_site? As I understand, the model was trained on protein only, but perhaps the trained model could generalize to structures with non-protein inputs as well when looking at the surface properties?

Thanks!