Hi Andrew-You should check out Hussain & Rea, JCIM 2010, 50, 339-348 as it seems relevant & interesting (though they are more focused directly on applications in matched molecular pairs).Geoff
Hi Geoff,Unfortunately, that's behind the great ACS firewall, and I don't feel like paying $35 to take a look at it. My wife's university is mostly undergrad/non-sciences, and they don't have access to the journal. The local chemistry library doesn't allow non-students/faculty to use their online ACS registration. So it will have to wait until I figure out a way to read the paper.
Hi Andrew!I can't believe your're going back at the MCS problem, I saw how stressful it was for you all those years ago. I remember that once you were given an optimization problem you quickly started dreaming about it.Great code as always.Does this approach support seeding of the initial match? We had good success back in the day when I took over your codebase.-Brian
Yeah, and developing this version also got to me. Just ask my wife.As for seeding the match, it's not yet trivial. What you need to do is tag the atoms by isotope number, where the matching atoms have the same isotope, and otherwise atoms of the same class have their own isotope number.So if you do the tagging yourself, either in the SMILES strings or with a user-defined tag in the SD file, then it will work. This is part of user-defined atom tagging which I would like to do in the near future.That's not the most efficient solution. In theory it wouldn't be hard to change the initial seed for the MCS so that it's the core substructure. That's doable, but more work, and I'm not sure about the API.
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