From: Egon W. <ego...@gm...> - 2010-08-11 14:40:30
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On Wed, Aug 11, 2010 at 4:24 PM, Rajarshi Guha <raj...@gm...> wrote: >> Doing anything in this area will require a proper rethinking of the >> bond types in the CDK data model... > > Didn't we use 1.5 as the bond order for aromatic bonds at one point? Yes, and I was really happy we got rid of that :) I was questioned earlier this week about the sense behind SINGLE_OR_DOUBLE... perhaps it is indeed not the way to go... (bloody SMILES) Egon -- Dr E.L. Willighagen Post-doc @ Uppsala University (only until 2010-09-30) Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg Homepage: http://egonw.github.com/ Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers |