From: Jeff J. <jef...@gm...> - 2012-06-28 21:25:19
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>From page 35 of the pdf docs for 2.3.1, it has: ===== The parameter of the -s option in these examples is actually SMARTS, which allows a richer matching specification, if required. It does mean that the aromaticity of atoms and bonds is significant; use [#6] rather than C to match both aliphatic and aromatic carbon. The -s option’s parameter can also be a file name with an extension. The file must contain a molecule, which means only substructure matching is possible (rather than full SMARTS). The matching is also slightly more relaxed with respect to aromaticity. ====== Is there some way to get this treatment as SMILES rather than SMARTS (like the more relaxed aromaticity) without having to create temporary files? Thanks, Jeff |