It is very far from a solved problem, since it depends strongly on the interactions within the crystal. And it’s not terribly uncommon for a drug-like compound to exhibit different crystal forms, each with its own melting point and solubility. This has been an issue for drug formulation, where you usually want to want to stabilize and distribute the least stable (most soluble) crystal form.
I think there was recently a blog posting on this from Nextstep. -P. On Wed, Oct 10, 2018 at 7:51 AM Michal Krompiec <michal.kromp...@gmail.com> wrote: > Hi all, > I have a slightly off-topic question. I'm trying to train a neural network > on a dataset of small molecules and their melting points. I did get a > not-so-bad accuracy with Morgan fingerprints, but I've realised that > regardless of FP radius and bitvector length, several dozen molecules have > the same fingerprints but wildly different melting points. I am pretty sure > this is a "solved problem" so I don't want to reinvent the wheel. What is > the recommended/usual way of dealing with this? > Thanks, > Michal > > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > -- -P. Sent from a cell phone. Pls forgive brvty and m1$tea@ks.
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