I've also got http://baoilleach.blogspot.co.uk/2012/01/whats-up-dock-calculate-rmsd-between.html where you want the RMSD without alignment (but still need automorphisms for the mapping).
I'll see if I get a chance to do this today... On 1 August 2017 at 16:09, Geoffrey Hutchison <geoff.hutchi...@gmail.com> wrote: >> I should probably add this feature. In the meanwhile, one way would be to >> generate canonical labels and then shuffle the atoms of both into that order. > > Considering this seems to be a common problem, perhaps a Pybel example script > is in order (e.g., read in two molecule files, assign the canonical labels > and then calculate the RMSD)? > > If you don’t have time today, I might take a pass at this on Wednesday, since > I need it for a project. > > -Geoff ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
