[FRIAM] Schwill Rock?

[Marcus Daniels]

I was playing with RDKIT the other day, and it wasn’t obvious how to get a scalar quantity of plausibility of a molecule.   It seems a SMILES string is right or wrong, and then maybe there are some warnings that can be trapped.   However, the benefits for search or fair sampling are different than the needs of correctness checks, which is deeper property.   That isn’t quite a fit to the music example where aesthetic considerations are subjective.

From: Friam <friam-bounces at redfish.com> On Behalf Of Jon Zingale
Sent: Tuesday, October 12, 2021 12:11 PM
To: friam at redfish.com
Subject: Re: [FRIAM] Schwill Rock?

"I mean from the perspective of aesthetics. Understanding why Pandora is messing it up means sampling the deep wells."

Yes, but not more than one has to. This is why I am advocating for methods like a weighted ensemble. The working analogy for me comes from drug discovery. It doesn't make a lot of sense to probe the same old sites and the same old conformations.
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