Re: [Cdk-devel] Re: [Cdk-commits] CVS: cdk/src/org/openscience/cdk/smiles SmilesGenerator.java,1.26,1.27

[Stefan K. <ste...@un...>]

Hi Egon,
I validated some examples by reading them with the depict tool available =
at=20
http://www.daylight.com/smiles/f_smiles.html, but obviously I could not d=
o it=20
with all of them.
Stefan

Am Friday 04 April 2003 12:08 schrieb E.L. Willighagen:
> On Friday 04 April 2003 11:58, Stefan Kuhn wrote:
> > Update of /cvsroot/cdk/cdk/src/org/openscience/cdk/smiles
> > In directory sc8-pr-cvs1:/tmp/cvs-serv9000
> >
> > Modified Files:
> > 	SmilesGenerator.java
> > Log Message:
> > Now makes chiral smiles for all 1640 structures in nmrshiftdb
>
> Did you also validate the generated SMILES strings? If so, how? Because=
 CDK
> itself cannot read chiral SMILES at this moment...
>
> Egon
>
>
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--=20
Stefan Kuhn M. A.
Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de)
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Tel: +49(0)221-470-7428   Fax: +49 (0) 221-470-5092
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