Hi, I have an OBMol object and want to extract the symmetry number for it. My code now has the following lines:
// Check for symmetry OBPointGroup obPG; obPG.Setup(mol); const char *pg = obPG.IdentifyPointGroup(); when running this with methane as an input the code prints returns "Cs". Two questions: 1) Is this correct? Shouldn't it be Td? 2) Can I extract the symmetry number based on the point group? Or is there another way? -- David van der Spoel, Ph.D., Professor of Biology Dept. of Cell & Molec. Biol., Uppsala University. Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. sp...@xray.bmc.uu.se http://folding.bmc.uu.se ------------------------------------------------------------------------------ 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
