Hi Patrik, John, etc

Those lines in the fingerprinter would be one way of doing things, agreed. From a quick look at Patrik's code, it seems to be doing something fairly similar. Also I can't spot any obvious problems - but I will need to take a more detailed look, probably over the weekend.

I suspect, however, that it is our old nemesis aromaticity. The molecule has a benzene ring, so maybe different numbering give different results in the aromatic detection. Of course, it could still be the signature code at fault, I will check.


On Thursday, March 14, 2013, John May wrote:
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?


On 14 Mar 2013, at 12:49, Patrik Rydberg <pry@sund.ku.dk> 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).
Iím 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

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