Menu

#87 ring split not working

Stereo SMIRKS
closed-fixed
None
5
2016-06-27
2016-03-24
No

result is empty.

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 = "O-C(=C-C=C-C=O)C([O-])=O";

    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 = "O-C(=C-C=C-C=O)C([O-])=O";

Examples are also provided as short, self-contained Java Unit Test:
https://github.com/mguetlein/TestAmbitSmarts/blob/master/src/test/java/org/kramerlab/test/TestAmbit.java

Discussion

  • Martin Gütlein

    Martin Gütlein - 2016-03-24

    envipath ids:
    rule4224
    ar13

     
  • Nina Jeliazkova

    Nina Jeliazkova - 2016-03-24
    • assigned_to: Nikolay Kochev
    • Group: SMIRKS --> Stereo SMIRKS
     
  • Nikolay Kochev

    Nikolay Kochev - 2016-06-25

    The substarte (the target molecule): "O-C(=C-C=C-C=O)C([O-])=O" on which the reaction is applied does not contain any ring. Therefore the reaction is rightly not applicable.

     
  • Nina Jeliazkova

    Nina Jeliazkova - 2016-06-27
    • status: open --> closed-fixed
     
  • Nina Jeliazkova

    Nina Jeliazkova - 2016-06-27

    Fixed in 3.0.3-SNAPSHOT latest revision 7696

     
  • Emanuel Schmid

    Emanuel Schmid - 2016-06-27

    Please have a look at ticket #100. It's the same but with a meaningful substrate.

     

Log in to post a comment.