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#90 smirks reaction fails

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

this one was working before with cdk1.4

String smirks = "[H][C;R1:3]([H:2])([#6;X4:5])[#6;X4:6]>>[H:2][C;R1:3]([#6;X4:5])([#6;X4:6])O";
String smi = "CC1(C)C2CC1C(CO)=CC2";

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

Envipath ids:
rule3803
c0630

Discussion

  • Nina Jeliazkova

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

    Nikolay Kochev - 2016-06-23

    It is right that the reaction is not applicable for target substrate because of the condition [C;R1:3]
    which says that the carbon atom takes part exactly in one ring.
    The target molecule (substrate) is a bridged system and the atom tried to matched actually takes part in more than one ring.

     
  • Nina Jeliazkova

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

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