From: Egon W. <ego...@gm...> - 2008-06-06 20:40:18
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On Fri, Jun 6, 2008 at 10:38 PM, Rajarshi Guha <rg...@in...> wrote: > That sounds reasonable - why not just reverse the logic we use when parsing > SMILES and doing atom typing, at least for nitrogens. > > If the N is aromatic and in a ring and has an explicit H on it (which will > be the case for a pyrrole or indole parsed from an aromatic SMILES) or is > N.planar3, the output should have an explicit H Yes, that makes perfect sense to me. Go for it! Egon -- ---- http://chem-bla-ics.blogspot.com/ |