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
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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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