Hi John,
Thanks for the tip, but I'm already using the toCanonicalString function, so
this should not be happening. Which is somewhat troubling.
Gilleain Torrance is looking at the code as well right now.
Patrik
--------------------------------------------------------------------------
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/
From: John May [mailto:[email protected]]
Sent: 14. marts 2013 18:30
To: Patrik Rydberg
Cc: [email protected]
Subject: Re: [Cdk-user] problems in the use of the signature class
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]<mailto:[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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