Hi Patrik,
This might help,
https://github.com/egonw/cdk/blob/master/src/main/org/openscience/cdk/fingerprint/SignatureFingerprinter.java#L73-L80
I can have a look for if you like, have you got the code?
J
On 14 Mar 2013, at 12:49, Patrik Rydberg <[email protected]> wrote:
> Hi CDK users,
>
> Is there anyone who has a working code that creates atomic signatures of
> varying height for a molecule?
>
> I have made my own code, but for some strange reason it can on occasion
> generate slightly different signatures for the same molecular structure (same
> molecule, but two different mol files with different atom ordering).
> I’m quite confused in how this can happen and wondering if the error is in my
> code or in the signature class.
>
> If anyone would be willing to help me find the error I would be very grateful.
>
> Best regards,
> Patrik Rydberg
>
>
> --------------------------------------------------------------------------
> Patrik Rydberg, Associate Professor, Ph.D.
>
> Biostructural Research Group
> Department of Drug Design and Pharmacology
> Faculty of Health and Medical Sciences
> University of Copenhagen
> DK-2100 Copenhagen
>
> http://www.farma.ku.dk/index.php/Patrik-Rydberg/5304/0/
>
>
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