> 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
