Hi, As far as I can tell whilst it is possible to create the spectrophores in open babel, that is all. It looks an interesting approach and it would be useful to have a tool that did the actual comparison. Cheers,
Chris > On 16 Mar 2020, at 16:28, 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 > <https://github.com/openbabel/openbabel> so we can encourage contributors. > > -Geoff
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