From: Egon W. <ego...@gm...> - 2008-10-15 09:06:12
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On Wed, Oct 15, 2008 at 4:34 AM, Rajarshi Guha <rg...@in...> wrote: > On Oct 6, 2008, at 9:15 AM, Egon Willighagen wrote: > >> 2. [i] > > This is now supported in 1.2.x - but not directly. Rather, we now support > the ^x symbol where x indicates the hybridization number (1 - SP1, 2 - SP2, > ..., 8 - SP3D5). This is an OE extension to SMARTS. > > Since MOE defines [i] as any atom in a pi system, one way to replicate this > is to use [^1,^2] Ummm.... sorry, overlooked this email when just replying to the other... But I think [i] really refers to pi electrons involved in a delocalized system... so C=CCC would not match [i][i], while C=CC=C and C=CC=O would... Egon -- ---- http://chem-bla-ics.blogspot.com/ |