Hi Jim It can be done with recursive SMARTS, though the syntax is a bit painful This may do what you want - [$(a);!$(n1(C)ccc(=O)nc1=O);!$(c1cc(=O)nc(=O)n1C);!$(c1c(=O)nc(=O)n(C)c1);!$(c(=O)1nc(=O)n(C)cc1);!$(n1c(=O)n(C)ccc1=O);!$(c(=O)1n(C)ccc(=O)n1)]:1:a:a:a:a:a:1
Its basically the general 6-ring aromatic pattern a:1:a:a:a:a:a:1, with recursive SMARTS applied to the first atom to ensure that this can't match any of the 6 ring atoms in your undesired system. Regards, Chris Earnshaw On 24 September 2017 at 05:04, James T. Metz via Rdkit-discuss <rdkit-discuss@lists.sourceforge.net> wrote: > Hello, > > Suppose I have the following molecule > > m = 'CN1C=CC(=O)NC1=O' > > I would like to be able to use a SMARTS pattern > > pattern = '[a]1:[a][a]:[a]:[a]:a]1' > > to recognize the 6 atoms in a typical aromatic ring, but > I do not want to recognize the 6 atoms in the molecule, > m, as aromatic. In other words, I am trying to write > a specific exclusion. > > Is it possible to modify the SMARTS pattern to > exclude the above molecule? I have tried using > recursive SMARTS, but I can't get the syntax to > work. > > Any ideas? Thank you. > > Regards, > Jim Metz > > > > ------------------------------------------------------------------------------ > Check out the vibrant tech community on one of the world's most > engaging tech sites, Slashdot.org! http://sdm.link/slashdot > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
