#571 GenerateFragments misses largest framework in some cases

master
closed
None
5
2012-10-08
2007-12-11
Peter Maas
No

org.openscience.cdk.tools.GenerateFragments

When there are more then 2 rings attached to the same chain it will not return the total framework.

The example molfile will give 3 frameworks with 2 rings, which are all possible combinations. It will not return the framework with all 3 rings included.

Discussion

  • Peter Maas
    Peter Maas
    2007-12-11

    molfile with 3 rings attached to 1 chain

     
    Attachments
  • Added a unit test: finds 1 framework with two rings.

     
  • Rajarshi Guha
    Rajarshi Guha
    2010-10-08

    Fixed in master with the new murcko fragmenter