Chis et al., I wholeheartedly agree. Per Geoff's suggestion, I have just now posted an issue on GitHub requesting this as a new feature in obabel/obspectrophore.
-- Rudy On Mon, Mar 16, 2020 at 12:40 PM Chris Swain <sw...@mac.com> wrote: > 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 so we can encourage contributors. > > -Geoff > > >
_______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
