Am Tuesday 24 October 2006 10:46 schrieb Robert Stones:
> Can easy turn SDF file to SMILES but not the other way SDF to SMILES or
> even CDK molecules to SMILES - looked at SMILESGenerator in the Java
> Docs but could not figure out how to do it - anyone have any idea how to
> do this.
The SmilesGenerator works on CDK AtomContainers. The code is like this:
SmilesGenerator sg = new
SmilesGenerator(DefaultChemObjectBuilder.getInstance());
String smilesNonChiral = sg.createSMILES(molWithHCount);
Here, molWithHCount is the molecule we want to have the smiles from.
Stefan
>
>
> Thanks
>
> CSL Bioinformatics Internet Pages at http://bioinformatics.csl.gov.uk
> ----------------------------------------------------------------------
> Robert Stones MRes, BSc Phone: +44 (0)1904 462675
> Higher Bioinformatics Specialist GTN: 5129 2675
> Central Science Laboratory Fax: +44 (0)1904 462111
> Sand Hutton Email: [EMAIL PROTECTED]
> York YO41 1LZ Web: http://www.csl.gov.uk
> ----------------------------------------------------------------------
>
> -------------------------------------------------------------------------
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--
Stefan Kuhn B. Sc. M. A.
Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de)
Zülpicher Str. 47, 50674 Cologne
Tel: +49(0)221-470-7428 Fax: +49 (0) 221-470-7786
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Using Tomcat but need to do more? Need to support web services, security?
Get stuff done quickly with pre-integrated technology to make your job easier
Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo
http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642
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