Hi Geoff, Thanks for your quick reply.
After submitting my inquiry, I realized that the Spectrophores are vectors whose elements are not integers. Therefore, I think that it would not be possible to calculate a Tanimoto coefficient. Instead, it would be necessary to use something like a Euclidean distance. I could compute the Euclidean distance from the Spectrophores vectors, but not being good at programming, I am doing this one pair at a time using "distance" in "scipy.spatial" from python. This is quite laborious, and it would be great if this procedure could be coded into obabel so that it could be done starting with the molecule files. I will do as you suggest and create an issue. Best regards, Rudy On Mon, Mar 16, 2020 at 12:28 PM Geoffrey Hutchison < geoff.hutchi...@gmail.com> wrote: > Can Euclidean distances for Spectrophores be computed directly in obabel > or obspectrophores?=' > > > > Chris Swain was recently asking a similar question. Silicos contributed > the code - and has since disbanded. At the moment, I don't see code for > that, although I'd be happy to help guide someone work on that. > > My suggestion would be to create an issue > https://github.com/openbabel/openbabel so we can encourage contributors. > > -Geoff >
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