Re: [Cdk-user] Aromatic -> Kekule

[E.L. W. <eg...@sc...>]

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On Sunday 18 April 2004 19:08, Christoph Steinbeck wrote:
> Egon Willighagen has written the newSaturate() method a while ago, which
> was supposed to replace my old saturate() method. As far as I remember,
> he was not fully satisfied with his result either.

The problem was two-fold. I was not very fond of the algorithm, so I=20
implemented a full back-tracking algorithm to assing bond orders.
But, there was also a serious problem with determining the correct atom typ=
e.
(Mmm... were there not other OS projects dealing with the same problem ? :)

Anyway, as said, the method works in some cases, in other it does not. For
isolated phenyl rings, the newSaturate() should work properly.

Egon

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eg...@sc...
PhD on Molecular Representation in Chemometrics
Nijmegen University
http://www.cac.sci.kun.nl/people/egonw/
GPG: 1024D/D6336BA6

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