We usually cluster compounds with an appropriate method, and then equally sample molecules from clusters that contain the molecules from the smaller reference library.
On Sun, Dec 11, 2022 at 11:25 AM Christopher Mayer-Bacon <cmaye...@umbc.edu> wrote: > Hello all, > > I’m starting a project that explores the sampling of a large compound > library. My question is not so much about how to do something, but rather > the specific use cases for weighted sampling from a compound library. > > Given a large compound library and a smaller, reference library, I want to > take random samples from the large library such that the samples resemble > the reference library in some way. At the moment I’m focused on element > composition (% of carbon atoms, % of oxygen atoms, etc.), but I’m open to > using other features in the future. > > I have an idea of how to perform this sampling; my question for this > community concerns a possible use case. What would be the benefit of > sampling from a compound library such that the samples resemble another > library in some way? I can think of a use case for my specific research > niche (adaptive properties of the canonical amino acid alphabet), but I > can’t think of another potential use case. I know the RDKit community has > a wide variety of backgrounds and expertise, hence why I wanted to pose > this question to you all. > > -Chris > > > -- > -Christopher Mayer-Bacon (*he/him/his*) > PhD student > Department of Biological Sciences > University of Maryland, Baltimore County > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > -- Sent from Gmail Mobile
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
