Hey everyone, I'm having this issue that whenever I try and do isomorphism between two structures such as cyclo-pentane and pentane, or benzene ring and hexane it gives a match between the two structures. From a graph point of view, they would qualify as same, but molecular point of view, they're very different.
Any way to make OBIsomorphismMapper identify the non-ring structure and ring structures when performing the mapping? My bond order follows the following scheme: 1, 2, 3 ,4 for non ring structures and 5, 6, and 7 for ring structures, where 5 corresponds to a benzene ring, 6 and 7 are double and triple bonds respectively in a ring structures. Is this correct? Thanks, -Andi -- View this message in context: http://forums.openbabel.org/Isomorphism-between-cyclo-pentane-and-pentane-tp3389855p3389855.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ Colocation vs. Managed Hosting A question and answer guide to determining the best fit for your organization - today and in the future. http://p.sf.net/sfu/internap-sfd2d _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
