Re: [Cdk-devel] SMILES parser patch success

[Egon W. <e.w...@sc...>]

On Monday 25 September 2006 09:53, Egon Willighagen wrote:
> On Sunday 24 September 2006 22:59, Egon Willighagen wrote:
> > C=1C=CC=CC=1
> > [cH-]1cccc1
> > [c+]1ccccc1
>
> OC(=O)CSC1=NC=2C=C(C=CC2N1C=3C=CC=CC3)N(=O)O
> OC(=O)CSc1nc2cc(ccc2n1c3ccccc3)N(=O)O

Clc1ccc(Cl)c2[nH]c([nH0]c21)C(F)(F)F
FC(F)(F)c1nc2c(n1)c(ccc2Cl)Cl
[H]c2c([H])c(c1c(nc(n1([H]))C(F)(F)F)c2Cl)Cl

all fail too, which all have a phenyl ring attached via a shared bond to a 
five-ring with two nitrogen. Both are individually correct, but the shared 
bond is incorrectly made double.

I would love to learn how to 'update' the DeduceBondOrder tool for that.

Egon

-- 
e.w...@sc...
Cologne University Bioinformatics Center (CUBIC)
Blog: http://chem-bla-ics.blogspot.com/
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