tag:blogger.com,1999:blog-17889588.post1332461103787542446..comments2024-03-13T07:14:55.283+01:00Comments on chem-bla-ics: Finding differences between IChemObjectsEgon Willighagenhttp://www.blogger.com/profile/07470952136305035540noreply@blogger.comBlogger2125tag:blogger.com,1999:blog-17889588.post-73228087535601050872008-06-02T01:08:00.000+02:002008-06-02T01:08:00.000+02:00Rich, it does not do that at this moment. Actually...Rich, it does not do that at this moment. Actually, I have not implemented the diff for IMolecule at all yet.<BR/><BR/>The universal isomorphism tester could be used to find a possible atom mapping, but one would already run into trouble when the molecule has symmetry.Egon Willighagenhttps://www.blogger.com/profile/07470952136305035540noreply@blogger.comtag:blogger.com,1999:blog-17889588.post-3158847426668652072008-06-02T00:56:00.000+02:002008-06-02T00:56:00.000+02:00Egon, great idea. How does diff take into account ...Egon, great idea. How does diff take into account the differences in atom numbering between two identical molecules?<BR/><BR/>For example, if I have one toluene represented with the methyl group on carbon 0 and one with the methyl on carbon 1, do I get a zero-length string?Anonymousnoreply@blogger.com