Excellent Chris
> On 16 Mar 2020, at 16:54, Rudy Richardson <rjr...@umich.edu> wrote: > > 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 > <mailto: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 >> <mailto: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 >
_______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
