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#932 Atom typing not stable against against certain type props

cdk-1.4.x
open
9
2013-08-02
2009-07-02
No

Detected in Bioclipse... draw cyclohexane, then change a bond into a double bond... resulting in null atom types...

Discussion

  • Egon Willighagen

    In retrospect, this may merely be a problem in the JChemPaint code not cleaning up atom type properties when bond properties change... to be explored...

     
  • Egon Willighagen

    This bug is genuine, see also the more detailed (but duplicate #2828116)... atom type properties that cause the problems include implicit hydrogen count. This needs a unit test:

    perceive atom type, then add implicit hydrogens, then perceive atom type. Before and after should be consistent.

     
  • Egon Willighagen

    • Group: cdk-1.2.x --> cdk-1.4.x