> 1) Is this correct? Shouldn't it be Td? It will depend on the coordinates. The code is really "brute force" and doesn't always pick up full symmetry.
We'd love to have better symmetry perception code, but everything I've seen is either Java or Fortran. These codes would need porting. > 2) Can I extract the symmetry number based on the point group? Or is > there another way? What do you mean by the "symmetry number?" Do you mean the order of the point group? Thanks, -Geoff ------------------------------------------------------------------------------ Dive into the World of Parallel Programming. The Go Parallel Website, sponsored by Intel and developed in partnership with Slashdot Media, is your hub for all things parallel software development, from weekly thought leadership blogs to news, videos, case studies, tutorials and more. Take a look and join the conversation now. http://goparallel.sourceforge.net/ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
