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DFT encoding of Substance Parameters #641

@ustojiljkoff

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@ustojiljkoff

Hello!

I am having a rough time finding this in the docs/code/issues, so I thought to open a new one.

Is there a way to define a SubstanceParameter (e.g. ligand) and encode it in the BO using DFT-based descriptors that are previously calculated (and ideally passed as a csv/dictionary)? For example, could one define as a Substance Parameter a series of phosphine ligands, and use descriptors from KRAKEN library for their encoding?

Thanks!

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