tag:blogger.com,1999:blog-7844526396210378482.post5303382408214735097..comments2024-01-31T09:23:26.925+00:00Comments on Noel O'Blog: A bit of a SMILES - Canonical fragmentsNoel O'Boylehttp://www.blogger.com/profile/03288289351940689018noreply@blogger.comBlogger5125tag:blogger.com,1999:blog-7844526396210378482.post-8464852775324231722012-09-19T12:25:00.214+01:002012-09-19T12:25:00.214+01:00One upped again! :-) I might look into that. If yo...One upped again! :-) I might look into that. If you specify the bonds, are the corresponding atoms also included?Noel O'Boylehttps://www.blogger.com/profile/03288289351940689018noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-70213347739580579572012-09-18T19:48:24.708+01:002012-09-18T19:48:24.708+01:00Tim pointed that out to me, but in my enumeration ...Tim pointed that out to me, but in my enumeration for the MCS code I needed the ability to select which bonds to include as well. RDKit (now) supports that feature, but OB doesn't.Andrew Dalkehttps://www.blogger.com/profile/17091314849699854287noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-23444244848512246672012-09-17T22:18:38.318+01:002012-09-17T22:18:38.318+01:00Ah! - is that how you did it. For others, here'...Ah! - is that how you did it. For others, here's the <a href="http://timvdm.blogspot.co.uk/2012/08/unique-subgraphs-in-puchems-compound.html" rel="nofollow">link</a> to your post.Noel O'Boylehttps://www.blogger.com/profile/03288289351940689018noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-54366241993846193232012-09-17T20:55:08.376+01:002012-09-17T20:55:08.376+01:00SMARTS should be SMILES...SMARTS should be SMILES...timvdmhttps://www.blogger.com/profile/03531554975947264532noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-30399202050530482852012-09-17T20:54:33.329+01:002012-09-17T20:54:33.329+01:00Although the example with the aromatic atom is not...Although the example with the aromatic atom is not a valid SMARTS, this is actually a useful feature. I used this to enumerate the unique subgraphs in the PubChem database.timvdmhttps://www.blogger.com/profile/03531554975947264532noreply@blogger.com