Re: [Cdk-devel] How to calculate circular fingerprints in CDK?

[Egon W. <ego...@gm...>]

Dear Rawan,

Assuming you found out how to parse an SD file and how to iterate over
each entry, for each IAtomContainer you would do:

fingerprinter = new CircularFingerprinter(
  CircularFingerprinter.CLASS_ECFP6
);
bitSet = fingerprinter.getBitFingerprint(ethanol).asBitSet()

This is with the CDK 1.5.x.

Egon


On Sun, Apr 19, 2015 at 4:08 PM, Rawan Olayan <raw...@gm...> wrote:
> Hello everyone,
>
> I was looking for complete example on how to calculate ECFP & FCFP
> fingerprints using CDK, but I couldn't find!
>
> Can you please help ?
>
> Thank you
>
> ------------------------------------------------------------------------------
> One dashboard for servers and applications across Physical-Virtual-Cloud
> Widest out-of-the-box monitoring support with 50+ applications
> Performance metrics, stats and reports that give you Actionable Insights
> Deep dive visibility with transaction tracing using APM Insight.
> http://ad.doubleclick.net/ddm/clk/290420510;117567292;y
> _______________________________________________
> Cdk-devel mailing list
> Cdk...@li...
> https://lists.sourceforge.net/lists/listinfo/cdk-devel
>



-- 
E.L. Willighagen
Department of Bioinformatics - BiGCaT
Maastricht University (http://www.bigcat.unimaas.nl/)
Homepage: http://egonw.github.com/
LinkedIn: http://se.linkedin.com/in/egonw
Blog: http://chem-bla-ics.blogspot.com/
PubList: http://www.citeulike.org/user/egonw/tag/papers
ORCID: 0000-0001-7542-0286
ImpactStory: https://impactstory.org/EgonWillighagen