Menu

#101 ring split not working

Stereo SMIRKS
closed-fixed
None
5
2016-06-30
2016-06-27
No

Runs into org.openscience.cdk.exception.CDKException: "A bond had undefined order, possible query bond?"
I'm not able to spot the undefined order / query bond, maybe you can help me out?

String smirks = "[#8;H1:2]-[#6:10]1:[#6:5](-[#8;H1:1]):[#6:6](-[*,#1:11]):[#6:7]:[#6:8]:[#6,#7:9]:1>>[#8&-:2]-[#6:10](=O)-[#6,#7:9]=[#6:8]-[#6:7]=[#6:6](-[*,#1:11])-[#6:5](-[#8&-:1])=O";
String smi = "String smi = "Oc1cccc(Cl)c1O";

Discussion

  • Emanuel Schmid

    Emanuel Schmid - 2016-06-27

    It's the same reaction / target pair as in #100, but with explicit aromatization.

     
  • Nina Jeliazkova

    Nina Jeliazkova - 2016-06-27
    • assigned_to: Nikolay Kochev
     
  • Nikolay Kochev

    Nikolay Kochev - 2016-06-28

    Problem already fixed in Ambit snapshot: ambit2-smarts-3.0.3-20160628.065959-20.jar

     
  • Nina Jeliazkova

    Nina Jeliazkova - 2016-06-30
    • status: open --> closed-fixed
     
  • Nina Jeliazkova

    Nina Jeliazkova - 2016-06-30

    Fixed in latest 3.0.3-SNAPSHOT

     

Log in to post a comment.