FINGERPRINT TO STRUCTURE

Hello, I’m Adha. I’d like to inquire about Fingerprint in machine learning. I’ve obtained several substructures with good correlation to my target data (EGFR), and it’s been found that Torsion 279 has the highest correlation value. I’d like to know what the structure of Torsion 279 looks like. Could you provide a Structure, like the example of Morgan here?
I want to create a structure diagram like the one below (Image B).


thanks All

Hi @adha_dastu,

this is quite interesting but also highly specific. Is my assumption correct that you use nodes from or similar to the @Schroedinger extensions?

Maybe Schrödinger, how is a leader in that regards, can point you to a possible solution.

Best
Mike

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