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#64 Wrong fingerprints

closed
Christoph Steinbeck
org.openscience.cd.fingerprint (18)
5
2012-10-08
2003-03-20
Stefan Kuhn
No

It seems the fingerprinter is not working correct. A
fingerprint for the attached structure gives 1s in
positions where there are 0s for
(3S,4R)-6-Acetyl-3,4-dihydroxy-2,2-dimethylchromane
from NMRShiftDB, although it is a substructure. The
fingerprints are attached.

Discussion

  • Stefan Kuhn

    Stefan Kuhn - 2003-03-20

    The two fingerprints

     
    vergleich_chroman.txt

  • Stefan Kuhn

    Stefan Kuhn - 2003-04-15

    The substructure

     
    Thumbnail
    chroman.jpg

  • Christoph Steinbeck

    Christoph Steinbeck - 2003-08-29

    Logged In: YES
    user_id=54358

    I'm not able to reproduce bug #706786 "Wrong fingerprints".
    Please check my result by using

    ant run-test -Dtestclass=fingerprint.FingerprinterTest

    with the latest CDK vom CVS.

    There is a new method testBug706786() in this test, which
    you might also want to check. I have tested only two
    different numberings for the substructure.

    Maybe this has become fixed by some of the recent changes in
    CVS.

    I'm closing this bug.