Hi Pascal, Thanks for your reply. Do you mind if I ask some details about your implementation?
(1) Change to another element is a good way. But which method you have used to change R to deuterium? Or did you change the original .mol file or SMILES to the way you want? (2) I also need to find the symmetry class of one molecular. I find that if I change the isotope, openbabel method (OBGraphSym::GetSymmetry) cannot distinguish them, 12C are classified in the same symmetry group as 13C. Is there anyway to fix this problem? Thanks a lot -- View this message in context: http://forums.openbabel.org/Custom-a-new-element-atom-tp4657563p4657572.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ Open source business process management suite built on Java and Eclipse Turn processes into business applications with Bonita BPM Community Edition Quickly connect people, data, and systems into organized workflows Winner of BOSSIE, CODIE, OW2 and Gartner awards http://p.sf.net/sfu/Bonitasoft _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
