#1161 bond distance lookup failure

cdk-1.4.x
open
nobody
5
2013-05-31
2011-07-02
Egon Willighagen
No

KEYError:Unknown distance key in pSet: C ;N take default bon length:1.5

-> I guess the lookup string should be: "C;N" instead?

Discussion

  • No, that space was introduced by the system.out call...

    The problem seems to be instead with how the IDs are created... it seems the system is pretty broken :/

    For the user experience it is probably not that bad, as a default 1.5 Ångström bond length is taken in these situations...

    This bug fix will not make 1.4.0, unless someone starts very actively hacking on this code base about now.

     
  • John May
    John May
    2013-05-31

    Note - builder3d