tag:blogger.com,1999:blog-17889588.post3935560103141954940..comments2024-03-13T07:14:55.283+01:00Comments on chem-bla-ics: CTR #3: Report the similarity between two structuresEgon Willighagenhttp://www.blogger.com/profile/07470952136305035540noreply@blogger.comBlogger2125tag:blogger.com,1999:blog-17889588.post-79354840180318727012013-01-01T23:41:43.022+01:002013-01-01T23:41:43.022+01:00Absolutely true. Mind you, a 'true' simila...Absolutely true. Mind you, a 'true' similarity may be nice form the chemical graph perspective, but may not be more relevant to chemical, physical, or biological property prediction.Egon Willighagenhttps://www.blogger.com/profile/07470952136305035540noreply@blogger.comtag:blogger.com,1999:blog-17889588.post-69536117696695655042012-12-30T18:59:39.843+01:002012-12-30T18:59:39.843+01:00It might be worth adding that this is probabilisti...It might be worth adding that this is probabilistic similarity and to get a 'true' similarity one should use subgraph isomorphism and the smsd module. That would of course be a sperate topic all together but perhaps it is important to make the distinction, John Mayfieldhttps://www.blogger.com/profile/03062858450255240984noreply@blogger.com